4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid

C12H13BrF2O3 — CID 65297845

IUPAC4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(O)c1cc(F)c(Br)cc1F)C(=O)O
InChIInChI=1S/C12H13BrF2O3/c1-12(2,11(17)18)5-10(16)6-3-9(15)7(13)4-8(6)14/h3-4,10,16H,5H2,1-2H3,(H,17,18)
InChIKeyCYPLTKAEXYAYOO-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.26
Rot. Bonds4

About 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid

4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 65297845) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid
PubChem CID65297845
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(O)c1cc(F)c(Br)cc1F)C(=O)O
InChIInChI=1S/C12H13BrF2O3/c1-12(2,11(17)18)5-10(16)6-3-9(15)7(13)4-8(6)14/h3-4,10,16H,5H2,1-2H3,(H,17,18)
InChIKeyCYPLTKAEXYAYOO-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297395
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107609224
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297696
4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 79737032
4-hydroxy-2,2-dimethyl-4-(4-methylnaphthalen-1-yl)butanoic acid
CID 65297898

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid (CID 65297845) is 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid is CC(C)(CC(O)c1cc(F)c(Br)cc1F)C(=O)O.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The InChIKey is CYPLTKAEXYAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-12(2,11(17)18)5-10(16)6-3-9(15)7(13)4-8(6)14/h3-4,10,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 323.13 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).