2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid

C12H12F4O2 — CID 107289983

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F4O2/c1-6(2)10(11(17)18)7-3-4-9(13)8(5-7)12(14,15)16/h3-6,10H,1-2H3,(H,17,18)
InChIKeyHVYBIUYOVKFMGH-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid

2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid (PubChem CID 107289983) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
PubChem CID107289983
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F4O2/c1-6(2)10(11(17)18)7-3-4-9(13)8(5-7)12(14,15)16/h3-6,10H,1-2H3,(H,17,18)
InChIKeyHVYBIUYOVKFMGH-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[4-fluoro-3-(trifluoromethyl)phenyl]-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

1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 79390899
4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 103440305
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,4-trimethylpentan-1-ol
CID 107292150
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
CID 87697048
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid (CID 107289983) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is HVYBIUYOVKFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-6(2)10(11(17)18)7-3-4-9(13)8(5-7)12(14,15)16/h3-6,10H,1-2H3,(H,17,18).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 264.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 107289983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).