4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid

C11H12ClFO3 — CID 114859596

IUPAC4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO3/c1-6(4-10(14)15)11(16)8-3-2-7(12)5-9(8)13/h2-3,5-6,11,16H,4H2,1H3,(H,14,15)
InChIKeyQTFWEQMYJCVAQH-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.62
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid

4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid (PubChem CID 114859596) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
PubChem CID114859596
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO3/c1-6(4-10(14)15)11(16)8-3-2-7(12)5-9(8)13/h2-3,5-6,11,16H,4H2,1H3,(H,14,15)
InChIKeyQTFWEQMYJCVAQH-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 114859613
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid (CID 114859596) is 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid is CC(CC(=O)O)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid?
The InChIKey is QTFWEQMYJCVAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(4-10(14)15)11(16)8-3-2-7(12)5-9(8)13/h2-3,5-6,11,16H,4H2,1H3,(H,14,15).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid?
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid has a molecular weight of 246.66 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 114859596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).