3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid

C9H8BrFO3 — CID 171024750

IUPAC3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrFO3/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeySJXBEZYAUSCZHM-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.43
Rot. Bonds3

About 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid

3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid (PubChem CID 171024750) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
PubChem CID171024750
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrFO3/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeySJXBEZYAUSCZHM-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid?
The IUPAC name of 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid (CID 171024750) is 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid is COc1c(F)cc(C(=O)O)cc1CBr.
What is the InChIKey of 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid?
The InChIKey is SJXBEZYAUSCZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid?
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid has a molecular weight of 263.06 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 171024750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).