2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione

C22H13F3O3 — CID 141229863

IUPAC2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione
SMILESO=C1OC(=O)c2ccc(cc2)C(c2ccccc2)(C(F)(F)F)c2ccc1cc2
InChIInChI=1S/C22H13F3O3/c23-22(24,25)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(26)28-20(27)15-8-12-18(21)13-9-15/h1-13H
InChIKeyCSXGWVBOLUBHMQ-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.89
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione

2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione (PubChem CID 141229863) has the molecular formula C22H13F3O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione
PubChem CID141229863
Molecular FormulaC22H13F3O3
Molecular Weight382.34 g/mol
Exact Mass382.08
IUPAC Name2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione
SMILESO=C1OC(=O)c2ccc(cc2)C(c2ccccc2)(C(F)(F)F)c2ccc1cc2
InChIInChI=1S/C22H13F3O3/c23-22(24,25)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(26)28-20(27)15-8-12-18(21)13-9-15/h1-13H
InChIKeyCSXGWVBOLUBHMQ-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-tetramethyl-9-phenyl-9-(trifluoromethyl)xanthene
CID 15180812
9-oxa-2,3-diazatricyclo[9.2.2.24,7]heptadeca-1(14),2,4,6,11(15),12,16-heptaene-8,10-dione
CID 141471637
12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
CID 155767616
2-benzofuran-1,3-dione;1,1,1,2,2,3-hexafluoropropane
CID 88602325
2,2-difluoro-3-phenyl-3-(trifluoromethyl)oxirane
CID 14874563
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
5-phenyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 69403978
(2R)-2,4-diphenyl-2-(trifluoromethyl)-3H-pyran-6-one
CID 102487045
5-(4-methylphenyl)-3,5-diphenylfuran-2-one
CID 12559993
5-phenyl-5-(trifluoromethyl)tetrazole
CID 69382702
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione (CID 141229863) is 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione is O=C1OC(=O)c2ccc(cc2)C(c2ccccc2)(C(F)(F)F)c2ccc1cc2.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione?
The InChIKey is CSXGWVBOLUBHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O3/c23-22(24,25)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(26)28-20(27)15-8-12-18(21)13-9-15/h1-13H.
What are the key properties of 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione?
2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione has a molecular weight of 382.34 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-8-oxatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene-7,9-dione is sourced from PubChem (CID 141229863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).