EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90640530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90640530


InChI Key	XNWIKJYFOIDUGD-UHFFFAOYSA-N
Smiles	CC(CC1=CC=CC=C1F)NC
InChI	InChI=1S/C10H14FN/c1-8(12-2)7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3

InChI Key

XNWIKJYFOIDUGD-UHFFFAOYSA-N

Smiles

CC(CC1=CC=CC=C1F)NC

InChI

InChI=1S/C10H14FN/c1-8(12-2)7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3

Property Name	Value
Molecular Formula	C10H14F1N1
Molecular Weight	167.11
AlogP	1.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.03
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14F1N1

Molecular Weight

167.11

AlogP

1.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.03

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1017176-48-5
NORMAN SUSDAT
PubChem	24257263
ChemSpider	23900072.0

Resources

Reference

CAS NUMBER

1017176-48-5

NORMAN SUSDAT

PubChem

24257263

ChemSpider

23900072.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(2-FLUOROPHENYL)-N-METHYLPROPAN-2-AMINE

Structure

Physicochemical Descriptors

Cross References