[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate

C10H8BrF3O2 — CID 129189265

IUPAC[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O2/c11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14/h1-3,6H,4-5H2
InChIKeyMDNVGYCQNQIJSZ-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.27
Rot. Bonds4

About [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate

[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate (PubChem CID 129189265) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate
PubChem CID129189265
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O2/c11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14/h1-3,6H,4-5H2
InChIKeyMDNVGYCQNQIJSZ-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.27
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl formate?
The IUPAC name of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate (CID 129189265) is [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate.
What is the SMILES notation for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate?
The canonical SMILES for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate is O=COCc1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate?
The InChIKey is MDNVGYCQNQIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14/h1-3,6H,4-5H2.
What are the key properties of [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate?
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate has a molecular weight of 297.07 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate is sourced from PubChem (CID 129189265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).