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

C20H18F3NO — CID 71715026

IUPAC2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol
SMILESOc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)18-16-12-15(25)11-14-7-4-10-24(19(14)16)17(18)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12,25H,4,7-10H2
InChIKeyDMFJQYGSFVOAGV-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.10
Rot. Bonds3

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

2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol (PubChem CID 71715026) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol.

Molecular Properties

Compound Name2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol
PubChem CID71715026
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol
SMILESOc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)18-16-12-15(25)11-14-7-4-10-24(19(14)16)17(18)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12,25H,4,7-10H2
InChIKeyDMFJQYGSFVOAGV-UHFFFAOYSA-N
XLogP5.10
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol?
The IUPAC name of 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol (CID 71715026) is 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol.
What is the SMILES notation for 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol?
The canonical SMILES for 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol is Oc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2.
What is the InChIKey of 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol?
The InChIKey is DMFJQYGSFVOAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c21-20(22,23)18-16-12-15(25)11-14-7-4-10-24(19(14)16)17(18)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12,25H,4,7-10H2.
What are the key properties of 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol?
2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol has a molecular weight of 345.36 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol is sourced from PubChem (CID 71715026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).