EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V3NS36X991
EPA CompTox	DTXSID5057674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V3NS36X991

EPA CompTox

DTXSID5057674


InChI Key	GETMKVRSDFVVHL-UHFFFAOYSA-N
Smiles	CC(C)C(=O)Nc1cccc(c1)C(F)(F)F
InChI	InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)

InChI Key

GETMKVRSDFVVHL-UHFFFAOYSA-N

Smiles

CC(C)C(=O)Nc1cccc(c1)C(F)(F)F

InChI

InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)

Property Name	Value
Molecular Formula	C11H12F3N1O1
Molecular Weight	231.09
AlogP	3.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12F3N1O1

Molecular Weight

231.09

AlogP

3.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1939-27-1
NORMAN SUSDAT
FDA SRS	V3NS36X991
PubChem	137264
ChemSpider	120958.0

Resources

Reference

CAS NUMBER

1939-27-1

NORMAN SUSDAT

FDA SRS

V3NS36X991

PubChem

137264

ChemSpider

120958.0

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

3-TRIFLUOROMETHYLISOBUTYRANILIDE

Structure

Physicochemical Descriptors

Cross References