4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid

C12H14ClFO3 — CID 114859613

IUPAC4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7,11,15H,1-2H3,(H,16,17)
InChIKeyIBPZREAWGUCZQX-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.87
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid

4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (PubChem CID 114859613) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
PubChem CID114859613
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7,11,15H,1-2H3,(H,16,17)
InChIKeyIBPZREAWGUCZQX-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414806
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414114
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
4-(2,6-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414912
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843756
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (CID 114859613) is 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid is CC(C(=O)O)C(C)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The InChIKey is IBPZREAWGUCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7,11,15H,1-2H3,(H,16,17).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid has a molecular weight of 260.69 g/mol, XLogP of 2.87, 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-2,3-dimethylbutanoic acid is sourced from PubChem (CID 114859613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).