2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene

C20H18F3N — CID 71715041

IUPAC2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
SMILESFC(F)(F)c1c(Cc2ccccc2)n2c3c(cccc13)CCCC2
InChIInChI=1S/C20H18F3N/c21-20(22,23)18-16-11-6-10-15-9-4-5-12-24(19(15)16)17(18)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2
InChIKeyFWUKGJWKSVIBEX-UHFFFAOYSA-N
MW329.37 g/mol
LogP5.59
Rot. Bonds2

About 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene

2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene (PubChem CID 71715041) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene.

Molecular Properties

Compound Name2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
PubChem CID71715041
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
SMILESFC(F)(F)c1c(Cc2ccccc2)n2c3c(cccc13)CCCC2
InChIInChI=1S/C20H18F3N/c21-20(22,23)18-16-11-6-10-15-9-4-5-12-24(19(15)16)17(18)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2
InChIKeyFWUKGJWKSVIBEX-UHFFFAOYSA-N
XLogP5.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The IUPAC name of 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene (CID 71715041) is 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene.
What is the SMILES notation for 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The canonical SMILES for 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene is FC(F)(F)c1c(Cc2ccccc2)n2c3c(cccc13)CCCC2.
What is the InChIKey of 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The InChIKey is FWUKGJWKSVIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N/c21-20(22,23)18-16-11-6-10-15-9-4-5-12-24(19(15)16)17(18)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2.
What are the key properties of 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene has a molecular weight of 329.37 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene is sourced from PubChem (CID 71715041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).