[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C17H13F3O2 — CID 135069666

IUPAC[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-16(12-5-3-2-4-6-12)15(22-16)14(21)11-7-9-13(10-8-11)17(18,19)20/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyDRXIFYASVUHSCH-HOTGVXAUSA-N
MW306.28 g/mol
LogP4.20
Rot. Bonds3

About [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 135069666) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID135069666
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-16(12-5-3-2-4-6-12)15(22-16)14(21)11-7-9-13(10-8-11)17(18,19)20/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyDRXIFYASVUHSCH-HOTGVXAUSA-N
XLogP4.20
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.20
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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Related Compounds

N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
CID 161391832
CID 161391832
2,3-dihydro-1H-inden-2-yl-[4-(trifluoromethyl)phenyl]methanone
CID 65406837
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 57209775
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-4-(trifluoromethyl)benzamide
CID 84861598
2,2-dimethyl-N-[(2S)-1-oxo-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 132851020
CID 101352816
CID 101352816
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
1-[bromo(diphenyl)methyl]-4-(trifluoromethyl)benzene
CID 154308793
(4-aminooxolan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 116587577
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 135069666) is [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone is C[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DRXIFYASVUHSCH-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-16(12-5-3-2-4-6-12)15(22-16)14(21)11-7-9-13(10-8-11)17(18,19)20/h2-10,15H,1H3/t15-,16-/m0/s1.
What are the key properties of [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 306.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 135069666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).