2-bromo-3,4-difluorobenzoic acid

C7H3BrF2O2 — CID 22621204

IUPAC2-bromo-3,4-difluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12)
InChIKeySPVFFPDJYPMULI-UHFFFAOYSA-N
MW237.00 g/mol
LogP2.43
Rot. Bonds1

About 2-bromo-3,4-difluorobenzoic acid

2-bromo-3,4-difluorobenzoic acid (PubChem CID 22621204) has the molecular formula C7H3BrF2O2 and a molecular weight of 237.00 g/mol. Its IUPAC name is 2-bromo-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-3,4-difluorobenzoic acid
PubChem CID22621204
Molecular FormulaC7H3BrF2O2
Molecular Weight237.00 g/mol
Exact Mass235.93
IUPAC Name2-bromo-3,4-difluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12)
InChIKeySPVFFPDJYPMULI-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.00
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
1-(2-bromo-3,4-difluorophenyl)pent-4-yn-1-one
CID 107538046
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 107538110
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
1-(2-bromo-3,4-difluorophenyl)-2-(2,4-difluorophenyl)ethanone
CID 107538119
1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
CID 107896453
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
CID 107538146
(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanone
CID 107537912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-difluorobenzoic acid?
The IUPAC name of 2-bromo-3,4-difluorobenzoic acid (CID 22621204) is 2-bromo-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-bromo-3,4-difluorobenzoic acid?
The canonical SMILES for 2-bromo-3,4-difluorobenzoic acid is O=C(O)c1ccc(F)c(F)c1Br.
What is the InChIKey of 2-bromo-3,4-difluorobenzoic acid?
The InChIKey is SPVFFPDJYPMULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12).
What are the key properties of 2-bromo-3,4-difluorobenzoic acid?
2-bromo-3,4-difluorobenzoic acid has a molecular weight of 237.00 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-difluorobenzoic acid is sourced from PubChem (CID 22621204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).