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

C12H12BrF3O2 — CID 79737032

IUPAC4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrF3O2/c1-11(2,10(17)18)6-12(15,16)7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWNWVBCWCSIKXNU-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.18
Rot. Bonds4

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

4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid (PubChem CID 79737032) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
PubChem CID79737032
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrF3O2/c1-11(2,10(17)18)6-12(15,16)7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWNWVBCWCSIKXNU-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
4,4-difluoro-2,2-dimethyl-4-(4-propan-2-ylphenyl)butanoic acid
CID 65297789
2-(3-bromo-4-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424473
2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
CID 63705313
1-bromo-2-(3-bromo-4-fluorophenyl)-1,1-difluoropropan-2-ol
CID 107140564
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
CID 89044661
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 102828988

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid (CID 79737032) is 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid is CC(C)(CC(F)(F)c1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The InChIKey is WNWVBCWCSIKXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-11(2,10(17)18)6-12(15,16)7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid?
4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 325.12 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 79737032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).