4-bromo-2-(bromomethyl)-3-fluorobenzoic acid

C8H5Br2FO2 — CID 99769919

IUPAC4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Br)c(F)c1CBr
InChIInChI=1S/C8H5Br2FO2/c9-3-5-4(8(12)13)1-2-6(10)7(5)11/h1-2H,3H2,(H,12,13)
InChIKeyWJEGMZBAJLBOSC-UHFFFAOYSA-N
MW311.93 g/mol
LogP3.18
Rot. Bonds2

About 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid

4-bromo-2-(bromomethyl)-3-fluorobenzoic acid (PubChem CID 99769919) has the molecular formula C8H5Br2FO2 and a molecular weight of 311.93 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
PubChem CID99769919
Molecular FormulaC8H5Br2FO2
Molecular Weight311.93 g/mol
Exact Mass309.86
IUPAC Name4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Br)c(F)c1CBr
InChIInChI=1S/C8H5Br2FO2/c9-3-5-4(8(12)13)1-2-6(10)7(5)11/h1-2H,3H2,(H,12,13)
InChIKeyWJEGMZBAJLBOSC-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3-fluoro-4-methylsulfonylbenzoic acid
CID 141123803
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
2-bromo-3,4-difluorobenzoic acid
CID 22621204
4-bromo-3-fluoro-2-methylsulfonylbenzoic acid
CID 54189762
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
CID 114024727
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
3-borono-4-bromo-2-fluorobenzoic acid
CID 162421087
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid?
The IUPAC name of 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid (CID 99769919) is 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid is O=C(O)c1ccc(Br)c(F)c1CBr.
What is the InChIKey of 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid?
The InChIKey is WJEGMZBAJLBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2FO2/c9-3-5-4(8(12)13)1-2-6(10)7(5)11/h1-2H,3H2,(H,12,13).
What are the key properties of 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid?
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid has a molecular weight of 311.93 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 99769919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).