(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone

C16H10ClF3O2 — CID 134946865

IUPAC(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10ClF3O2/c17-12-8-6-10(7-9-12)13(21)14-15(22-14,16(18,19)20)11-4-2-1-3-5-11/h1-9,14H/t14-,15+/m1/s1
InChIKeyQFIHFZXZXHFIDE-CABCVRRESA-N
MW326.70 g/mol
LogP4.38
Rot. Bonds3

About (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone

(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone (PubChem CID 134946865) has the molecular formula C16H10ClF3O2 and a molecular weight of 326.70 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
PubChem CID134946865
Molecular FormulaC16H10ClF3O2
Molecular Weight326.70 g/mol
Exact Mass326.03
IUPAC Name(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10ClF3O2/c17-12-8-6-10(7-9-12)13(21)14-15(22-14,16(18,19)20)11-4-2-1-3-5-11/h1-9,14H/t14-,15+/m1/s1
InChIKeyQFIHFZXZXHFIDE-CABCVRRESA-N
XLogP4.38
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone (CID 134946865) is (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone is O=C(c1ccc(Cl)cc1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The InChIKey is QFIHFZXZXHFIDE-CABCVRRESA-N. The full InChI is InChI=1S/C16H10ClF3O2/c17-12-8-6-10(7-9-12)13(21)14-15(22-14,16(18,19)20)11-4-2-1-3-5-11/h1-9,14H/t14-,15+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
(4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone has a molecular weight of 326.70 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone is sourced from PubChem (CID 134946865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).