4-(3,4-difluorophenyl)-3-methylbutanoic acid

C11H12F2O2 — CID 82935908

IUPAC4-(3,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyFQVJGXAHBULKAO-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.62
Rot. Bonds4

About 4-(3,4-difluorophenyl)-3-methylbutanoic acid

4-(3,4-difluorophenyl)-3-methylbutanoic acid (PubChem CID 82935908) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-methylbutanoic acid
PubChem CID82935908
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4-(3,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyFQVJGXAHBULKAO-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(3,4-difluorophenyl)-3-methylbutanoic 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

4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-3-methylbutanoic acid (CID 82935908) is 4-(3,4-difluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-methylbutanoic acid?
The InChIKey is FQVJGXAHBULKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(3,4-difluorophenyl)-3-methylbutanoic acid?
4-(3,4-difluorophenyl)-3-methylbutanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 82935908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).