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

C12H15FO3 — CID 79414690

IUPAC4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3/c1-7(8(2)12(15)16)11(14)9-3-5-10(13)6-4-9/h3-8,11,14H,1-2H3,(H,15,16)
InChIKeyYIZYWRNCBIBRPQ-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.22
Rot. Bonds4

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

4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (PubChem CID 79414690) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
PubChem CID79414690
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3/c1-7(8(2)12(15)16)11(14)9-3-5-10(13)6-4-9/h3-8,11,14H,1-2H3,(H,15,16)
InChIKeyYIZYWRNCBIBRPQ-UHFFFAOYSA-N
XLogP2.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414114
4-(2,5-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414806
4-hydroxy-4-[4-(methoxymethyl)phenyl]-2,3-dimethylbutanoic acid
CID 79414012
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
3-(4-fluorophenyl)-2-hydroxybutanoic acid
CID 66287776
4-(2,6-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414912
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 44629566
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (CID 79414690) is 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid is CC(C(=O)O)C(C)C(O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The InChIKey is YIZYWRNCBIBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7(8(2)12(15)16)11(14)9-3-5-10(13)6-4-9/h3-8,11,14H,1-2H3,(H,15,16).
What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 79414690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).