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

C16H11F3O2 — CID 16753146

IUPACphenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)12-8-6-11(7-9-12)14-15(21-14)13(20)10-4-2-1-3-5-10/h1-9,14-15H/t14-,15-/m1/s1
InChIKeyLYCOKVLILKDINA-HUUCEWRRSA-N
MW292.26 g/mol
LogP4.03
Rot. Bonds3

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

phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone (PubChem CID 16753146) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
PubChem CID16753146
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Namephenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)12-8-6-11(7-9-12)14-15(21-14)13(20)10-4-2-1-3-5-10/h1-9,14-15H/t14-,15-/m1/s1
InChIKeyLYCOKVLILKDINA-HUUCEWRRSA-N
XLogP4.03
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.03
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

[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 138963219
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
(4-methylphenyl)-[(2R,3R)-3-(4-methylphenyl)oxiran-2-yl]methanone
CID 135933564
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 159142458
[(2R,3S)-3-[4-[(2S,3R)-3-(naphthalene-2-carbonyl)oxiran-2-yl]phenyl]oxiran-2-yl]-naphthalen-2-ylmethanone
CID 10766739

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The IUPAC name of phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone (CID 16753146) is phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone.
What is the SMILES notation for phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The canonical SMILES for phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone is O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The InChIKey is LYCOKVLILKDINA-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)12-8-6-11(7-9-12)14-15(21-14)13(20)10-4-2-1-3-5-10/h1-9,14-15H/t14-,15-/m1/s1.
What are the key properties of phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone has a molecular weight of 292.26 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone is sourced from PubChem (CID 16753146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).