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

C12H14BrFO2 — CID 81004360

IUPAC4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-12(2,7-11(15)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyXLLWSZZALUAPSD-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.63
Rot. Bonds4

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

4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid (PubChem CID 81004360) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
PubChem CID81004360
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-12(2,7-11(15)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyXLLWSZZALUAPSD-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639583
5-(2-bromo-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 64716995
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79063196
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid (CID 81004360) is 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid?
The InChIKey is XLLWSZZALUAPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2,7-11(15)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid?
4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 81004360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).