EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00195026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00195026


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	DPQNQLKPUVWGHE-UHFFFAOYSA-N
Smiles	NCC(F)(F)C(F)(F)F
InChI	InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2

InChI Key

DPQNQLKPUVWGHE-UHFFFAOYSA-N

Smiles

NCC(F)(F)C(F)(F)F

InChI

InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2

Property Name	Value
Molecular Formula	C3H4F5N1
Molecular Weight	149.03
AlogP	1.14
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H4F5N1

Molecular Weight

149.03

AlogP

1.14

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	422-03-7
NORMAN SUSDAT
PubChem	79002
ChemSpider	71335.0

Resources

Reference

CAS NUMBER

422-03-7

NORMAN SUSDAT

PubChem

79002

ChemSpider

71335.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1H,1H-PERFLUOROPROPYLAMINE

Structure

Physicochemical Descriptors

Cross References