(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid

C12H12F2O3 — CID 7154075

IUPAC(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyLHFALPXBGLCWGZ-ZETCQYMHSA-N
MW242.22 g/mol
LogP2.65
Rot. Bonds5

About (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid

(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 7154075) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
PubChem CID7154075
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyLHFALPXBGLCWGZ-ZETCQYMHSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid (CID 7154075) is (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is LHFALPXBGLCWGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid?
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 242.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 7154075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).