3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid

C12H13F3O3 — CID 117409697

IUPAC3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)cc(F)c(F)c1F
InChIInChI=1S/C12H13F3O3/c1-12(2,5-8(16)17)6-4-7(13)9(14)10(15)11(6)18-3/h4H,5H2,1-3H3,(H,16,17)
InChIKeyZQXJNJHRAMAWHV-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.86
Rot. Bonds4

About 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid

3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid (PubChem CID 117409697) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
PubChem CID117409697
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)cc(F)c(F)c1F
InChIInChI=1S/C12H13F3O3/c1-12(2,5-8(16)17)6-4-7(13)9(14)10(15)11(6)18-3/h4H,5H2,1-3H3,(H,16,17)
InChIKeyZQXJNJHRAMAWHV-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic 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-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117433778
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398938
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid?
The IUPAC name of 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid (CID 117409697) is 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid is COc1c(C(C)(C)CC(=O)O)cc(F)c(F)c1F.
What is the InChIKey of 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid?
The InChIKey is ZQXJNJHRAMAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-12(2,5-8(16)17)6-4-7(13)9(14)10(15)11(6)18-3/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid?
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117409697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).