2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane

C9H5Cl2F3O — CID 86097385

IUPAC2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane
SMILESFC(F)(F)C1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C9H5Cl2F3O/c10-5-1-2-6(7(11)3-5)8(4-15-8)9(12,13)14/h1-3H,4H2
InChIKeyIRPXWFTUFJKIOH-UHFFFAOYSA-N
MW257.04 g/mol
LogP3.78
Rot. Bonds1

About 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane

2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane (PubChem CID 86097385) has the molecular formula C9H5Cl2F3O and a molecular weight of 257.04 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane
PubChem CID86097385
Molecular FormulaC9H5Cl2F3O
Molecular Weight257.04 g/mol
Exact Mass255.97
IUPAC Name2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane
SMILESFC(F)(F)C1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C9H5Cl2F3O/c10-5-1-2-6(7(11)3-5)8(4-15-8)9(12,13)14/h1-3H,4H2
InChIKeyIRPXWFTUFJKIOH-UHFFFAOYSA-N
XLogP3.78
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane (CID 86097385) is 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane is FC(F)(F)C1(c2ccc(Cl)cc2Cl)CO1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane?
The InChIKey is IRPXWFTUFJKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O/c10-5-1-2-6(7(11)3-5)8(4-15-8)9(12,13)14/h1-3H,4H2.
What are the key properties of 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane?
2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane has a molecular weight of 257.04 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 86097385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).