4-(2,5-difluorophenyl)-3-methylbutanoic acid

C11H12F2O2 — CID 58950420

IUPAC4-(2,5-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-6-9(12)2-3-10(8)13/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyNWXZRNLKTKFSOD-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.62
Rot. Bonds4

About 4-(2,5-difluorophenyl)-3-methylbutanoic acid

4-(2,5-difluorophenyl)-3-methylbutanoic acid (PubChem CID 58950420) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-3-methylbutanoic acid
PubChem CID58950420
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4-(2,5-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-6-9(12)2-3-10(8)13/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyNWXZRNLKTKFSOD-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-(2,5-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

3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
5-(2-bromo-5-fluorophenyl)-4-methylpentan-2-one
CID 64720945
2-(aminomethyl)-3-(2,5-difluorophenyl)-N-propan-2-ylpropanamide
CID 55034612
3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 63791386
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(2,5-difluorophenyl)-3-methylbutanoic acid (CID 58950420) is 4-(2,5-difluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(2,5-difluorophenyl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The InChIKey is NWXZRNLKTKFSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(5-11(14)15)4-8-6-9(12)2-3-10(8)13/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(2,5-difluorophenyl)-3-methylbutanoic acid?
4-(2,5-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-(2,5-difluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 58950420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).