EcoDrugPlus


Synonyms	Nv-5138
Status
Molecule Category	Free-form
UNII	06CA9QMG6Z

Synonyms

Nv-5138

Status

Molecule Category

Free-form

UNII

06CA9QMG6Z


InChI Key	HRFIMCJTDKEPPV-BYPYZUCNSA-N
Smiles	CC(C)(C[C@H](N)C(=O)O)C(F)F
InChI	InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

InChI Key

HRFIMCJTDKEPPV-BYPYZUCNSA-N

Smiles

CC(C)(C[C@H](N)C(=O)O)C(F)F

InChI

InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

Property Name	Value
Molecular Formula	C7H13F2NO2
Molecular Weight	181.18
AlogP	1.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	63.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H13F2NO2

Molecular Weight

181.18

AlogP

1.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

63.32

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
ChEMBL	CHEMBL4650303
FDA SRS	06CA9QMG6Z

Resources

Reference

ChEMBL

CHEMBL4650303

FDA SRS

06CA9QMG6Z

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NV-5138

Structure

Physicochemical Descriptors

Cross References