bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone

C31H20F6O3 — CID 57209775

IUPACbis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1)C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H20F6O3/c32-30(33,34)23-15-7-13-21(17-23)28(19-9-3-1-4-10-19)26(39-28)25(38)27-29(40-27,20-11-5-2-6-12-20)22-14-8-16-24(18-22)31(35,36)37/h1-18,26-27H
InChIKeyODIBDAOSMPEMQP-UHFFFAOYSA-N
MW554.49 g/mol
LogP7.28
Rot. Bonds6

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

bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone (PubChem CID 57209775) has the molecular formula C31H20F6O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone.

Molecular Properties

Compound Namebis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
PubChem CID57209775
Molecular FormulaC31H20F6O3
Molecular Weight554.49 g/mol
Exact Mass554.13
IUPAC Namebis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1)C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H20F6O3/c32-30(33,34)23-15-7-13-21(17-23)28(19-9-3-1-4-10-19)26(39-28)25(38)27-29(40-27,20-11-5-2-6-12-20)22-14-8-16-24(18-22)31(35,36)37/h1-18,26-27H
InChIKeyODIBDAOSMPEMQP-UHFFFAOYSA-N
XLogP7.28
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
CID 70195563
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178190201
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
CID 115050759
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 135069666
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194011

Frequently Asked Questions

What is the IUPAC name of bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The IUPAC name of bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone (CID 57209775) is bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone.
What is the SMILES notation for bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The canonical SMILES for bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone is O=C(C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1)C1OC1(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
The InChIKey is ODIBDAOSMPEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6O3/c32-30(33,34)23-15-7-13-21(17-23)28(19-9-3-1-4-10-19)26(39-28)25(38)27-29(40-27,20-11-5-2-6-12-20)22-14-8-16-24(18-22)31(35,36)37/h1-18,26-27H.
What are the key properties of bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone?
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone has a molecular weight of 554.49 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone is sourced from PubChem (CID 57209775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).