2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid

C12H13F3O3 — CID 134821285

IUPAC2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
SMILESCOC(C(=O)O)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-4-5-9(6-8(7)2)11(18-3,10(16)17)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyFNMCMWNQBYMDJU-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.79
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid

2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid (PubChem CID 134821285) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
PubChem CID134821285
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
SMILESCOC(C(=O)O)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-4-5-9(6-8(7)2)11(18-3,10(16)17)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyFNMCMWNQBYMDJU-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic 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

Methoxyphenylacetic acid
CID 107202
Mosher's acid
CID 86531
Diphenylmethoxyacetic acid
CID 30620
2-Methoxy-2-phenylpropanoic acid
CID 344895
Methyl 2-hydroxy-2-phenylpropanoate
CID 578110
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
(R)-(-)-alpha-methoxyphenylacetic acid
CID 2724294
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
5-Methyl-4-oxo-5-(3-trifluoromethyl-phenyl)-4,5-dihydro-furan-2-carboxylic acid
CID 11219885
3,7-dimethyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
CID 16451543
(S)-2-methoxy-2-(1-naphthyl)propanoic acid
CID 9834528
(R)-(-)-2-Methoxy-2-(1-naphthyl)propionic Acid
CID 9964629

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid (CID 134821285) is 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid is COC(C(=O)O)(c1ccc(C)c(C)c1)C(F)(F)F.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid?
The InChIKey is FNMCMWNQBYMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7-4-5-9(6-8(7)2)11(18-3,10(16)17)12(13,14)15/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid?
2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoic acid is sourced from PubChem (CID 134821285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).