4-chloro-4,4-difluoro-2-methylbutanoic acid

C5H7ClF2O2 — CID 174293219

IUPAC4-chloro-4,4-difluoro-2-methylbutanoic acid
SMILESCC(CC(F)(F)Cl)C(=O)O
InChIInChI=1S/C5H7ClF2O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyFYUKYJXRVWTJJD-UHFFFAOYSA-N
MW172.56 g/mol
LogP1.93
Rot. Bonds3

About 4-chloro-4,4-difluoro-2-methylbutanoic acid

4-chloro-4,4-difluoro-2-methylbutanoic acid (PubChem CID 174293219) has the molecular formula C5H7ClF2O2 and a molecular weight of 172.56 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-2-methylbutanoic acid
PubChem CID174293219
Molecular FormulaC5H7ClF2O2
Molecular Weight172.56 g/mol
Exact Mass172.01
IUPAC Name4-chloro-4,4-difluoro-2-methylbutanoic acid
SMILESCC(CC(F)(F)Cl)C(=O)O
InChIInChI=1S/C5H7ClF2O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyFYUKYJXRVWTJJD-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
butane-1,1,1,3-tetracarboxylic acid
CID 91030692
4-amino-2,4-dimethylpentanoic acid
CID 20501045
2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid
CID 19082448
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
2-amino-2,4-dimethylpentanedioic acid
CID 87224787
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
4-(hydroxymethyl)-2,4-dimethylhexanoic acid
CID 20734605
(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid
CID 174891106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-2-methylbutanoic acid?
The IUPAC name of 4-chloro-4,4-difluoro-2-methylbutanoic acid (CID 174293219) is 4-chloro-4,4-difluoro-2-methylbutanoic acid.
What is the SMILES notation for 4-chloro-4,4-difluoro-2-methylbutanoic acid?
The canonical SMILES for 4-chloro-4,4-difluoro-2-methylbutanoic acid is CC(CC(F)(F)Cl)C(=O)O.
What is the InChIKey of 4-chloro-4,4-difluoro-2-methylbutanoic acid?
The InChIKey is FYUKYJXRVWTJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF2O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 4-chloro-4,4-difluoro-2-methylbutanoic acid?
4-chloro-4,4-difluoro-2-methylbutanoic acid has a molecular weight of 172.56 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluoro-2-methylbutanoic acid is sourced from PubChem (CID 174293219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).