3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

C18H14F3N — CID 19038038

IUPAC3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESFC(F)(F)c1ccc(-c2cn3cccc4c3c2CCC4)cc1
InChIInChI=1S/C18H14F3N/c19-18(20,21)14-8-6-12(7-9-14)16-11-22-10-2-4-13-3-1-5-15(16)17(13)22/h2,4,6-11H,1,3,5H2
InChIKeyWHLKVMBHLMCGIX-UHFFFAOYSA-N
MW301.31 g/mol
LogP5.11
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (PubChem CID 19038038) has the molecular formula C18H14F3N and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
PubChem CID19038038
Molecular FormulaC18H14F3N
Molecular Weight301.31 g/mol
Exact Mass301.11
IUPAC Name3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESFC(F)(F)c1ccc(-c2cn3cccc4c3c2CCC4)cc1
InChIInChI=1S/C18H14F3N/c19-18(20,21)14-8-6-12(7-9-14)16-11-22-10-2-4-13-3-1-5-15(16)17(13)22/h2,4,6-11H,1,3,5H2
InChIKeyWHLKVMBHLMCGIX-UHFFFAOYSA-N
XLogP5.11
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (CID 19038038) is 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is FC(F)(F)c1ccc(-c2cn3cccc4c3c2CCC4)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The InChIKey is WHLKVMBHLMCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N/c19-18(20,21)14-8-6-12(7-9-14)16-11-22-10-2-4-13-3-1-5-15(16)17(13)22/h2,4,6-11H,1,3,5H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene has a molecular weight of 301.31 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is sourced from PubChem (CID 19038038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).