2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane

C15H10ClF3O — CID 87251607

IUPAC2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane
SMILESFc1ccc(C2OC2(CCl)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H10ClF3O/c16-8-15(10-3-6-12(18)13(19)7-10)14(20-15)9-1-4-11(17)5-2-9/h1-7,14H,8H2
InChIKeyZHTOLTGZYZBIMI-UHFFFAOYSA-N
MW298.69 g/mol
LogP4.31
Rot. Bonds3

About 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane

2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane (PubChem CID 87251607) has the molecular formula C15H10ClF3O and a molecular weight of 298.69 g/mol. Its IUPAC name is 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane.

Molecular Properties

Compound Name2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane
PubChem CID87251607
Molecular FormulaC15H10ClF3O
Molecular Weight298.69 g/mol
Exact Mass298.04
IUPAC Name2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane
SMILESFc1ccc(C2OC2(CCl)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H10ClF3O/c16-8-15(10-3-6-12(18)13(19)7-10)14(20-15)9-1-4-11(17)5-2-9/h1-7,14H,8H2
InChIKeyZHTOLTGZYZBIMI-UHFFFAOYSA-N
XLogP4.31
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane 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 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane?
The IUPAC name of 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane (CID 87251607) is 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane.
What is the SMILES notation for 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane?
The canonical SMILES for 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane is Fc1ccc(C2OC2(CCl)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane?
The InChIKey is ZHTOLTGZYZBIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O/c16-8-15(10-3-6-12(18)13(19)7-10)14(20-15)9-1-4-11(17)5-2-9/h1-7,14H,8H2.
What are the key properties of 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane?
2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane has a molecular weight of 298.69 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-(3,4-difluorophenyl)-3-(4-fluorophenyl)oxirane is sourced from PubChem (CID 87251607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).