EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70198968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70198968


InChI Key	VGNVFAXJHFXDAT-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2NCC(F)(F)F
InChI	InChI=1/C15H10ClF4NO/c16-9-5-6-13(21-8-15(18,19)20)11(7-9)14(22)10-3-1-2-4-12(10)17/h1-7,21H,8H2

InChI Key

VGNVFAXJHFXDAT-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2NCC(F)(F)F

InChI

InChI=1/C15H10ClF4NO/c16-9-5-6-13(21-8-15(18,19)20)11(7-9)14(22)10-3-1-2-4-12(10)17/h1-7,21H,8H2

Property Name	Value
Molecular Formula	C15H10ClF4NO
Molecular Weight	331.04
AlogP	4.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	29.1
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10ClF4NO

Molecular Weight

331.04

AlogP

4.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

29.1

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	50939-39-4
NORMAN SUSDAT
PubChem	3016575

Resources

Reference

CAS NUMBER

50939-39-4

NORMAN SUSDAT

PubChem

3016575

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

[5-CHLORO-2-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL] 2-FLUOROPHENYL KETONE

Structure

Physicochemical Descriptors

Cross References