EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80194138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80194138


InChI Key	SOVLQDJRXJFKHO-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC(=CC=C1Cl)N2CCNCC2
InChI	InChI=1/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2

InChI Key

SOVLQDJRXJFKHO-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC(=CC=C1Cl)N2CCNCC2

InChI

InChI=1/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2

Property Name	Value
Molecular Formula	C11H12ClF3N2
Molecular Weight	264.06
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.27
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H12ClF3N2

Molecular Weight

264.06

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.27

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	41213-04-1
NORMAN SUSDAT
PubChem	2778137

Resources

Reference

CAS NUMBER

41213-04-1

NORMAN SUSDAT

PubChem

2778137

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

1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE

Structure

Physicochemical Descriptors

Cross References