EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5U8Y7E6AIO
EPA CompTox	DTXSID40189560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5U8Y7E6AIO

EPA CompTox

DTXSID40189560


InChI Key	QBAYIBZITZBSFO-UHFFFAOYSA-N
Smiles	NC(=O)c1ccccc1C(F)(F)F
InChI	InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)

InChI Key

QBAYIBZITZBSFO-UHFFFAOYSA-N

Smiles

NC(=O)c1ccccc1C(F)(F)F

InChI

InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)

Property Name	Value
Molecular Formula	C8H6F3N1O1
Molecular Weight	189.04
AlogP	2.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	44.08
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6F3N1O1

Molecular Weight

189.04

AlogP

2.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

44.08

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	360-64-5
NORMAN SUSDAT
FDA SRS	5U8Y7E6AIO
PubChem	67759
ChemSpider	61078.0

Resources

Reference

CAS NUMBER

360-64-5

NORMAN SUSDAT

FDA SRS

5U8Y7E6AIO

PubChem

67759

ChemSpider

61078.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-TRIFLUOROMETHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References