2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C19H16F3NO — CID 71715030

IUPAC2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2
InChIInChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyFZBIFJDVJQDOQI-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.84
Rot. Bonds3

About 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 71715030) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID71715030
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2
InChIInChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyFZBIFJDVJQDOQI-UHFFFAOYSA-N
XLogP4.84
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 71715030) is 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2.
What is the InChIKey of 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is FZBIFJDVJQDOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2.
What are the key properties of 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 331.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 71715030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).