(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone

C16H11F3O2 — CID 138963219

IUPAC(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)C1OC1c1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)12-9-5-4-8-11(12)13(20)15-14(21-15)10-6-2-1-3-7-10/h1-9,14-15H
InChIKeyIIRPUQUFUSVVNQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.03
Rot. Bonds3

About (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone

(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 138963219) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
PubChem CID138963219
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)C1OC1c1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)12-9-5-4-8-11(12)13(20)15-14(21-15)10-6-2-1-3-7-10/h1-9,14-15H
InChIKeyIIRPUQUFUSVVNQ-UHFFFAOYSA-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

(2-hydroxyphenyl)-(3-phenyloxiran-2-yl)methanone
CID 578625
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
[2-(methoxymethoxy)phenyl]-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 11426116

Frequently Asked Questions

What is the IUPAC name of (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone (CID 138963219) is (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)C1OC1c1ccccc1.
What is the InChIKey of (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is IIRPUQUFUSVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)12-9-5-4-8-11(12)13(20)15-14(21-15)10-6-2-1-3-7-10/h1-9,14-15H.
What are the key properties of (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone?
(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]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 (3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 138963219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).