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

C12H11F2NO2 — CID 117350066

IUPAC3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(C#N)c(F)cc1F
InChIInChI=1S/C12H11F2NO2/c1-12(2,5-11(16)17)8-3-7(6-15)9(13)4-10(8)14/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyYAAUGFZXPBPPSQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.59
Rot. Bonds3

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

3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid (PubChem CID 117350066) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
PubChem CID117350066
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(C#N)c(F)cc1F
InChIInChI=1S/C12H11F2NO2/c1-12(2,5-11(16)17)8-3-7(6-15)9(13)4-10(8)14/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyYAAUGFZXPBPPSQ-UHFFFAOYSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
2-(2-chloro-5-cyano-4-fluorophenyl)acetic acid
CID 119022246
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid (CID 117350066) is 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(C#N)c(F)cc1F.
What is the InChIKey of 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid?
The InChIKey is YAAUGFZXPBPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-12(2,5-11(16)17)8-3-7(6-15)9(13)4-10(8)14/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid?
3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).