[4-(bromomethyl)-3-fluorophenyl]methyl formate

C9H8BrFO2 — CID 118564184

IUPAC[4-(bromomethyl)-3-fluorophenyl]methyl formate
SMILESO=COCc1ccc(CBr)c(F)c1
InChIInChI=1S/C9H8BrFO2/c10-4-8-2-1-7(3-9(8)11)5-13-6-12/h1-3,6H,4-5H2
InChIKeyWKKOTGLFNZWHBO-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.39
Rot. Bonds4

About [4-(bromomethyl)-3-fluorophenyl]methyl formate

[4-(bromomethyl)-3-fluorophenyl]methyl formate (PubChem CID 118564184) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is [4-(bromomethyl)-3-fluorophenyl]methyl formate.

Molecular Properties

Compound Name[4-(bromomethyl)-3-fluorophenyl]methyl formate
PubChem CID118564184
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name[4-(bromomethyl)-3-fluorophenyl]methyl formate
SMILESO=COCc1ccc(CBr)c(F)c1
InChIInChI=1S/C9H8BrFO2/c10-4-8-2-1-7(3-9(8)11)5-13-6-12/h1-3,6H,4-5H2
InChIKeyWKKOTGLFNZWHBO-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(bromomethyl)-3-fluorophenyl]methyl formate 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 [4-(bromomethyl)-3-fluorophenyl]methyl formate?
The IUPAC name of [4-(bromomethyl)-3-fluorophenyl]methyl formate (CID 118564184) is [4-(bromomethyl)-3-fluorophenyl]methyl formate.
What is the SMILES notation for [4-(bromomethyl)-3-fluorophenyl]methyl formate?
The canonical SMILES for [4-(bromomethyl)-3-fluorophenyl]methyl formate is O=COCc1ccc(CBr)c(F)c1.
What is the InChIKey of [4-(bromomethyl)-3-fluorophenyl]methyl formate?
The InChIKey is WKKOTGLFNZWHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-4-8-2-1-7(3-9(8)11)5-13-6-12/h1-3,6H,4-5H2.
What are the key properties of [4-(bromomethyl)-3-fluorophenyl]methyl formate?
[4-(bromomethyl)-3-fluorophenyl]methyl formate has a molecular weight of 247.06 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-fluorophenyl]methyl formate is sourced from PubChem (CID 118564184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).