(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane

C15H10ClF3O — CID 134928458

IUPAC(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc([C@H]2O[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClF3O/c16-12-7-3-10(4-8-12)14-13(20-14)9-1-5-11(6-2-9)15(17,18)19/h1-8,13-14H/t13-,14+/m1/s1
InChIKeyZBZDUEMSIHOKJA-KGLIPLIRSA-N
MW298.69 g/mol
LogP5.17
Rot. Bonds2

About (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane

(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane (PubChem CID 134928458) has the molecular formula C15H10ClF3O and a molecular weight of 298.69 g/mol. Its IUPAC name is (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane
PubChem CID134928458
Molecular FormulaC15H10ClF3O
Molecular Weight298.69 g/mol
Exact Mass298.04
IUPAC Name(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc([C@H]2O[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClF3O/c16-12-7-3-10(4-8-12)14-13(20-14)9-1-5-11(6-2-9)15(17,18)19/h1-8,13-14H/t13-,14+/m1/s1
InChIKeyZBZDUEMSIHOKJA-KGLIPLIRSA-N
XLogP5.17
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.69
LogP ≤ 55.17
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 (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane (CID 134928458) is (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane is FC(F)(F)c1ccc([C@H]2O[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane?
The InChIKey is ZBZDUEMSIHOKJA-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H10ClF3O/c16-12-7-3-10(4-8-12)14-13(20-14)9-1-5-11(6-2-9)15(17,18)19/h1-8,13-14H/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane?
(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane has a molecular weight of 298.69 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 134928458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).