9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene

C25H22F3N — CID 44825885

IUPAC9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C25H22F3N/c26-25(27,28)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-29(23(15-19)24(21)22)16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2
InChIKeyUTKMIHZDRVPDOW-UHFFFAOYSA-N
MW393.45 g/mol
LogP6.81
Rot. Bonds3

About 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene

9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene (PubChem CID 44825885) has the molecular formula C25H22F3N and a molecular weight of 393.45 g/mol. Its IUPAC name is 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
PubChem CID44825885
Molecular FormulaC25H22F3N
Molecular Weight393.45 g/mol
Exact Mass393.17
IUPAC Name9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C25H22F3N/c26-25(27,28)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-29(23(15-19)24(21)22)16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2
InChIKeyUTKMIHZDRVPDOW-UHFFFAOYSA-N
XLogP6.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene (CID 44825885) is 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene is FC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The InChIKey is UTKMIHZDRVPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N/c26-25(27,28)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-29(23(15-19)24(21)22)16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2.
What are the key properties of 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene has a molecular weight of 393.45 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 44825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).