EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D67KX3WQ3Z
EPA CompTox	DTXSID30192922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D67KX3WQ3Z

EPA CompTox

DTXSID30192922


InChI Key	MBBUTABXEITVNY-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC=C(N)C(Cl)=C1
InChI	InChI=1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

InChI Key

MBBUTABXEITVNY-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC=C(N)C(Cl)=C1

InChI

InChI=1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

Property Name	Value
Molecular Formula	C7H5ClF3N
Molecular Weight	195.01
AlogP	2.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H5ClF3N

Molecular Weight

195.01

AlogP

2.94

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	39885-50-2
NORMAN SUSDAT
FDA SRS	D67KX3WQ3Z
PubChem	162001

Resources

Reference

CAS NUMBER

39885-50-2

NORMAN SUSDAT

FDA SRS

D67KX3WQ3Z

PubChem

162001

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

2-CHLORO-4-TRIFLUOROMETHYLANILINE

Structure

Physicochemical Descriptors

Cross References