2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane

C15H11BrClFO — CID 87531205

IUPAC2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane
SMILESFc1cccc(Cl)c1C1OC1(CBr)c1ccccc1
InChIInChI=1S/C15H11BrClFO/c16-9-15(10-5-2-1-3-6-10)14(19-15)13-11(17)7-4-8-12(13)18/h1-8,14H,9H2
InChIKeyUWEDEJGEKJIJNT-UHFFFAOYSA-N
MW341.61 g/mol
LogP4.84
Rot. Bonds3

About 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane

2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane (PubChem CID 87531205) has the molecular formula C15H11BrClFO and a molecular weight of 341.61 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane.

Molecular Properties

Compound Name2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane
PubChem CID87531205
Molecular FormulaC15H11BrClFO
Molecular Weight341.61 g/mol
Exact Mass339.97
IUPAC Name2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane
SMILESFc1cccc(Cl)c1C1OC1(CBr)c1ccccc1
InChIInChI=1S/C15H11BrClFO/c16-9-15(10-5-2-1-3-6-10)14(19-15)13-11(17)7-4-8-12(13)18/h1-8,14H,9H2
InChIKeyUWEDEJGEKJIJNT-UHFFFAOYSA-N
XLogP4.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane?
The IUPAC name of 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane (CID 87531205) is 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane.
What is the SMILES notation for 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane?
The canonical SMILES for 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane is Fc1cccc(Cl)c1C1OC1(CBr)c1ccccc1.
What is the InChIKey of 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane?
The InChIKey is UWEDEJGEKJIJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFO/c16-9-15(10-5-2-1-3-6-10)14(19-15)13-11(17)7-4-8-12(13)18/h1-8,14H,9H2.
What are the key properties of 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane?
2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane has a molecular weight of 341.61 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane is sourced from PubChem (CID 87531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).