EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240288


InChI Key	MJBOPIADUICXHW-UHFFFAOYSA-N
Smiles	FC(F)(F)C=1C=CC=CC1CN2CCNCC2
InChI	InChI=1/C12H15F3N2/c13-12(14,15)11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2

InChI Key

MJBOPIADUICXHW-UHFFFAOYSA-N

Smiles

FC(F)(F)C=1C=CC=CC1CN2CCNCC2

InChI

InChI=1/C12H15F3N2/c13-12(14,15)11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2

Property Name	Value
Molecular Formula	C12H15F3N2
Molecular Weight	244.12
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	15.27
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H15F3N2

Molecular Weight

244.12

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

15.27

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94022-97-6
NORMAN SUSDAT
PubChem	3023322

Resources

Reference

CAS NUMBER

94022-97-6

NORMAN SUSDAT

PubChem

3023322

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-[[2-(TRIFLUOROMETHYL)PHENYL]METHYL]PIPERAZINE

Structure

Physicochemical Descriptors

Cross References