4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid

C12H14F2O2 — CID 65298322

IUPAC4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F2O2/c1-12(2,11(15)16)6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyNFLFIAYAISNFHF-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.01
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid

4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid (PubChem CID 65298322) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
PubChem CID65298322
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F2O2/c1-12(2,11(15)16)6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyNFLFIAYAISNFHF-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
CID 153418584
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
5-(3,4-difluorophenyl)-2-methylpentan-2-amine
CID 116925212

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid (CID 65298322) is 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid is CC(C)(CCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid?
The InChIKey is NFLFIAYAISNFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-12(2,11(15)16)6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid?
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65298322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).