5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

C19H18F3N — CID 144777803

IUPAC5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2)cc1
InChIInChI=1S/C19H18F3N/c20-19(21,22)15-6-3-12(4-7-15)13-5-8-16-14-2-1-9-23-18(11-14)17(16)10-13/h3-8,10,14,18,23H,1-2,9,11H2
InChIKeyNYGRLRGSMDNJTN-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.28
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 144777803) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID144777803
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2)cc1
InChIInChI=1S/C19H18F3N/c20-19(21,22)15-6-3-12(4-7-15)13-5-8-16-14-2-1-9-23-18(11-14)17(16)10-13/h3-8,10,14,18,23H,1-2,9,11H2
InChIKeyNYGRLRGSMDNJTN-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene with MolForge

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Related Compounds

1-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-3,3-dimethyl-piperazine
CID 10810514
5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825837
3-[5-[4-(Trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol
CID 123841550
N-methyl-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260232
3-(3,4-difluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260251
3-(4-fluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260298
9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872
5-(3-Methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825920
US10202330, Example 7
CID 89492547
(1R,8R)-9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 162370613
1H-Indeno(1,2-b)pyridine, 2,3,4,4a,5,9b-hexahydro-5-(2-(trifluoromethyl)phenyl)-, (4a-alpha,5-beta,9b-alpha)-
CID 55866
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-phenethyl-, hydrochloride
CID 3059555

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 144777803) is 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is NYGRLRGSMDNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c20-19(21,22)15-6-3-12(4-7-15)13-5-8-16-14-2-1-9-23-18(11-14)17(16)10-13/h3-8,10,14,18,23H,1-2,9,11H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 317.35 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 144777803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).