2-(bromomethyl)-4-chloro-5-fluorobenzoic acid

C8H5BrClFO2 — CID 171019929

IUPAC2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)cc1CBr
InChIInChI=1S/C8H5BrClFO2/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyJIIGIKJIFIULHQ-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.07
Rot. Bonds2

About 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid

2-(bromomethyl)-4-chloro-5-fluorobenzoic acid (PubChem CID 171019929) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
PubChem CID171019929
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Name2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)cc1CBr
InChIInChI=1S/C8H5BrClFO2/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyJIIGIKJIFIULHQ-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

sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
3-(bromomethyl)-5-chloro-2-fluorobenzoic acid
CID 171019585
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
3-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130075329
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
3-(bromomethyl)naphthalene-2-carboxylic acid
CID 118849455
1-(bromomethyl)-4-chloro-5-fluoro-2-methylbenzene
CID 130777933
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
3-(2-bromo-5-chloro-4-fluorophenyl)propanoic acid
CID 156859397

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid?
The IUPAC name of 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid (CID 171019929) is 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid?
The canonical SMILES for 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid is O=C(O)c1cc(F)c(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid?
The InChIKey is JIIGIKJIFIULHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid?
2-(bromomethyl)-4-chloro-5-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 2-(bromomethyl)-4-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 171019929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).