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

C25H28F3N — CID 170403222

IUPAC9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2C2CCCCC2)cc1
InChIInChI=1S/C25H28F3N/c26-25(27,28)20-11-8-17(9-12-20)18-10-13-22-19-5-4-14-29(21-6-2-1-3-7-21)24(16-19)23(22)15-18/h8-13,15,19,21,24H,1-7,14,16H2
InChIKeyJLIGDOAFDRGONX-UHFFFAOYSA-N
MW399.50 g/mol
LogP7.33
Rot. Bonds2

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

9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 170403222) has the molecular formula C25H28F3N and a molecular weight of 399.50 g/mol. Its IUPAC name is 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID170403222
Molecular FormulaC25H28F3N
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2C2CCCCC2)cc1
InChIInChI=1S/C25H28F3N/c26-25(27,28)20-11-8-17(9-12-20)18-10-13-22-19-5-4-14-29(21-6-2-1-3-7-21)24(16-19)23(22)15-18/h8-13,15,19,21,24H,1-7,14,16H2
InChIKeyJLIGDOAFDRGONX-UHFFFAOYSA-N
XLogP7.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10641744
4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10835172
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
[3-(3,4-Difluoro-phenyl)-indan-1-yl]-dimethyl-amine
CID 13543785
[6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-dimethyl-amine
CID 13543854
1-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-4-methyl-piperazine
CID 44358128
1-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-4-methyl-piperazine
CID 44358170
3-(4-fluorophenyl)-N,N-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260301
3-(9H-fluoren-9-yl)-3-azabicyclo[3.2.2]nonane
CID 259264
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

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 170403222) is 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCCN2C2CCCCC2)cc1.
What is the InChIKey of 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is JLIGDOAFDRGONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N/c26-25(27,28)20-11-8-17(9-12-20)18-10-13-22-19-5-4-14-29(21-6-2-1-3-7-21)24(16-19)23(22)15-18/h8-13,15,19,21,24H,1-7,14,16H2.
What are the key properties of 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 399.50 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 170403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).