3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid

C10H9BrF2O3 — CID 116838347

IUPAC3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
SMILESCOc1ccc(C(F)(F)CC(=O)O)cc1Br
InChIInChI=1S/C10H9BrF2O3/c1-16-8-3-2-6(4-7(8)11)10(12,13)5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyVCRRTTHGAZBACC-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.02
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid

3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid (PubChem CID 116838347) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
PubChem CID116838347
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
SMILESCOc1ccc(C(F)(F)CC(=O)O)cc1Br
InChIInChI=1S/C10H9BrF2O3/c1-16-8-3-2-6(4-7(8)11)10(12,13)5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyVCRRTTHGAZBACC-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
CID 82050101
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
2-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethoxy]acetic acid
CID 61327040
1-(3-bromo-4-methoxyphenyl)-1,1-difluoropropan-2-amine
CID 116839256
2-[2,2-difluoro-2-(3-fluoro-4-methoxyphenyl)ethoxy]acetic acid
CID 61327232
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
CID 115140275
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid (CID 116838347) is 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid is COc1ccc(C(F)(F)CC(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid?
The InChIKey is VCRRTTHGAZBACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-16-8-3-2-6(4-7(8)11)10(12,13)5-9(14)15/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid?
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid has a molecular weight of 295.08 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 116838347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).