6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C21H20F3NO — CID 71715027

IUPAC6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIInChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
InChIKeyMXODNNNPSJJTNP-UHFFFAOYSA-N
MW359.39 g/mol
LogP5.40
Rot. Bonds4

About 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 71715027) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID71715027
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIInChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
InChIKeyMXODNNNPSJJTNP-UHFFFAOYSA-N
XLogP5.40
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 71715027) is 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is COc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2.
What is the InChIKey of 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is MXODNNNPSJJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3.
What are the key properties of 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 359.39 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 71715027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).