EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q5XF8B8FGT
EPA CompTox	DTXSID30143616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q5XF8B8FGT

EPA CompTox

DTXSID30143616


InChI Key	WJCRAVDPIMWFPG-UHFFFAOYSA-N
Smiles	FC(F)(F)C=1C=CC=C(C1)NC=2C=CC=CC2
InChI	InChI=1/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H

InChI Key

WJCRAVDPIMWFPG-UHFFFAOYSA-N

Smiles

FC(F)(F)C=1C=CC=C(C1)NC=2C=CC=CC2

InChI

InChI=1/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H

Property Name	Value
Molecular Formula	C13H10F3N
Molecular Weight	237.08
AlogP	4.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H10F3N

Molecular Weight

237.08

AlogP

4.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	101-23-5
NORMAN SUSDAT
FDA SRS	Q5XF8B8FGT
PubChem	7548

Resources

Reference

CAS NUMBER

101-23-5

NORMAN SUSDAT

FDA SRS

Q5XF8B8FGT

PubChem

7548

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

N-PHENYL-3-(TRIFLUOROMETHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References