EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00221697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00221697


InChI Key	CXHLRVDEACWSNN-UHFFFAOYSA-N
Smiles	N#CC1(C2=CC=C(F)C=C2)CCCCC1
InChI	InChI=1/C13H14FN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2

InChI Key

CXHLRVDEACWSNN-UHFFFAOYSA-N

Smiles

N#CC1(C2=CC=C(F)C=C2)CCCCC1

InChI

InChI=1/C13H14FN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2

Property Name	Value
Molecular Formula	C13H14FN
Molecular Weight	203.11
AlogP	3.55
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H14FN

Molecular Weight

203.11

AlogP

3.55

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	71486-43-6
NORMAN SUSDAT
PubChem	736126

Resources

Reference

CAS NUMBER

71486-43-6

NORMAN SUSDAT

PubChem

736126

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-(4-FLUOROPHENYL)CYCLOHEXANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References