3-(bromomethyl)-5-chloro-2-fluorobenzoic acid

C8H5BrClFO2 — CID 171019585

IUPAC3-(bromomethyl)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(CBr)c1F
InChIInChI=1S/C8H5BrClFO2/c9-3-4-1-5(10)2-6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBULZUAOQHPOAIU-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.07
Rot. Bonds2

About 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid

3-(bromomethyl)-5-chloro-2-fluorobenzoic acid (PubChem CID 171019585) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-2-fluorobenzoic acid
PubChem CID171019585
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Name3-(bromomethyl)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(CBr)c1F
InChIInChI=1S/C8H5BrClFO2/c9-3-4-1-5(10)2-6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBULZUAOQHPOAIU-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 53.07
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

3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 141398458
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
CID 171019929
2-amino-5-chloro-3-(2-fluoroethyl)benzoic acid
CID 174573220
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-2,3-bis(hydroxymethyl)benzoic acid
CID 174496001
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
CID 114024727
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid?
The IUPAC name of 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid (CID 171019585) is 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid?
The canonical SMILES for 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid is O=C(O)c1cc(Cl)cc(CBr)c1F.
What is the InChIKey of 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid?
The InChIKey is BULZUAOQHPOAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c9-3-4-1-5(10)2-6(7(4)11)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid?
3-(bromomethyl)-5-chloro-2-fluorobenzoic acid has a molecular weight of 267.48 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 171019585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).