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

C12H14BrFO3 — CID 79414114

IUPAC4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7,11,15H,1-2H3,(H,16,17)
InChIKeySPXIMYULQQTUGP-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.98
Rot. Bonds4

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

4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (PubChem CID 79414114) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
PubChem CID79414114
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7,11,15H,1-2H3,(H,16,17)
InChIKeySPXIMYULQQTUGP-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
4-(2,5-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414806
4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 114859613
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471
4-(2,6-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414912
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-bromo-4-(3-bromo-4-methylpentan-2-yl)-1-fluorobenzene
CID 79298230
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
CID 79747122

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid (CID 79414114) is 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid is CC(C(=O)O)C(C)C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The InChIKey is SPXIMYULQQTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7,11,15H,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid has a molecular weight of 305.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 79414114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).