3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid

C11H11F3O2 — CID 103304887

IUPAC3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H11F3O2/c1-11(2,5-10(15)16)6-3-8(13)9(14)4-7(6)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeySXEIPCQOANTKOG-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.86
Rot. Bonds3

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

3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 103304887) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID103304887
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H11F3O2/c1-11(2,5-10(15)16)6-3-8(13)9(14)4-7(6)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeySXEIPCQOANTKOG-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
CID 117350066
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398938
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid (CID 103304887) is 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid is CC(C)(CC(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is SXEIPCQOANTKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-11(2,5-10(15)16)6-3-8(13)9(14)4-7(6)12/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid?
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 232.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 103304887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).