EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49F5H9E5Y4
EPA CompTox	DTXSID90200517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49F5H9E5Y4

EPA CompTox

DTXSID90200517


InChI Key	BPVYCXMGJPKOTQ-UHFFFAOYSA-N
Smiles	FC(F)(F)C=1C=CC=C(C1)CCN
InChI	InChI=1/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2

InChI Key

BPVYCXMGJPKOTQ-UHFFFAOYSA-N

Smiles

FC(F)(F)C=1C=CC=C(C1)CCN

InChI

InChI=1/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2

Property Name	Value
Molecular Formula	C9H10F3N
Molecular Weight	189.08
AlogP	2.21
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10F3N

Molecular Weight

189.08

AlogP

2.21

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52516-30-0
NORMAN SUSDAT
FDA SRS	49F5H9E5Y4
PubChem	104223

Resources

Reference

CAS NUMBER

52516-30-0

NORMAN SUSDAT

FDA SRS

49F5H9E5Y4

PubChem

104223

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

M-(TRIFLUOROMETHYL)PHENETHYLAMINE

Structure

Physicochemical Descriptors

Cross References