EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2IHV1OK96K
EPA CompTox	DTXSID90229480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2IHV1OK96K

EPA CompTox

DTXSID90229480


InChI Key	UGURUEVWEYBRSY-UHFFFAOYSA-N
Smiles	FC1=CC=C(C=C1)C2(NC)CCCCC2
InChI	InChI=1/C13H18FN/c1-15-13(9-3-2-4-10-13)11-5-7-12(14)8-6-11/h5-8,15H,2-4,9-10H2,1H3

InChI Key

UGURUEVWEYBRSY-UHFFFAOYSA-N

Smiles

FC1=CC=C(C=C1)C2(NC)CCCCC2

InChI

InChI=1/C13H18FN/c1-15-13(9-3-2-4-10-13)11-5-7-12(14)8-6-11/h5-8,15H,2-4,9-10H2,1H3

Property Name	Value
Molecular Formula	C13H18FN
Molecular Weight	207.14
AlogP	3.2
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18FN

Molecular Weight

207.14

AlogP

3.2

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	78987-76-5
NORMAN SUSDAT
FDA SRS	2IHV1OK96K
PubChem	97168

Resources

Reference

CAS NUMBER

78987-76-5

NORMAN SUSDAT

FDA SRS

2IHV1OK96K

PubChem

97168

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-(P-FLUOROPHENYL)-N-METHYLCYCLOHEXYLAMINE

Structure

Physicochemical Descriptors

Cross References