(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one

C12H15F2NO — CID 58998587

IUPAC(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
SMILESCCC(=O)[C@H](Cc1cc(F)cc(F)c1)NC
InChIInChI=1S/C12H15F2NO/c1-3-12(16)11(15-2)6-8-4-9(13)7-10(14)5-8/h4-5,7,11,15H,3,6H2,1-2H3/t11-/m0/s1
InChIKeyBVGJQFQUJIAYER-NSHDSACASA-N
MW227.25 g/mol
LogP2.07
Rot. Bonds5

About (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one

(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one (PubChem CID 58998587) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
PubChem CID58998587
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
SMILESCCC(=O)[C@H](Cc1cc(F)cc(F)c1)NC
InChIInChI=1S/C12H15F2NO/c1-3-12(16)11(15-2)6-8-4-9(13)7-10(14)5-8/h4-5,7,11,15H,3,6H2,1-2H3/t11-/m0/s1
InChIKeyBVGJQFQUJIAYER-NSHDSACASA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one?
The IUPAC name of (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one (CID 58998587) is (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one?
The canonical SMILES for (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one is CCC(=O)[C@H](Cc1cc(F)cc(F)c1)NC.
What is the InChIKey of (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one?
The InChIKey is BVGJQFQUJIAYER-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F2NO/c1-3-12(16)11(15-2)6-8-4-9(13)7-10(14)5-8/h4-5,7,11,15H,3,6H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one?
(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one has a molecular weight of 227.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one is sourced from PubChem (CID 58998587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).