(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C26H24F3N — CID 162370614

IUPAC(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2CCc2ccccc2)cc1
InChIInChI=1S/C26H24F3N/c27-26(28,29)22-9-6-19(7-10-22)20-8-11-23-21-13-15-30(25(17-21)24(23)16-20)14-12-18-4-2-1-3-5-18/h1-11,16,21,25H,12-15,17H2/t21-,25-/m1/s1
InChIKeyLUTYBLHHIBTDST-PXDATVDWSA-N
MW407.48 g/mol
LogP6.85
Rot. Bonds4

About (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 162370614) has the molecular formula C26H24F3N and a molecular weight of 407.48 g/mol. Its IUPAC name is (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID162370614
Molecular FormulaC26H24F3N
Molecular Weight407.48 g/mol
Exact Mass407.19
IUPAC Name(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2CCc2ccccc2)cc1
InChIInChI=1S/C26H24F3N/c27-26(28,29)22-9-6-19(7-10-22)20-8-11-23-21-13-15-30(25(17-21)24(23)16-20)14-12-18-4-2-1-3-5-18/h1-11,16,21,25H,12-15,17H2/t21-,25-/m1/s1
InChIKeyLUTYBLHHIBTDST-PXDATVDWSA-N
XLogP6.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene with MolForge

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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
1-[6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-4-methyl-piperazine
CID 13154762
1-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine
CID 13154764
1-[(1S,3R)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine
CID 22826279
3-Phenyl-1-(2'-trifluoromethyl-biphenyl-4-ylmethyl)-piperidine
CID 23585153
5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825837
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
(4aS,5R,9bS)-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
CID 44358255
3-(4-fluorophenyl)-N,N-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260301
1-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 49861218

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 162370614) is (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1ccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2CCc2ccccc2)cc1.
What is the InChIKey of (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is LUTYBLHHIBTDST-PXDATVDWSA-N. The full InChI is InChI=1S/C26H24F3N/c27-26(28,29)22-9-6-19(7-10-22)20-8-11-23-21-13-15-30(25(17-21)24(23)16-20)14-12-18-4-2-1-3-5-18/h1-11,16,21,25H,12-15,17H2/t21-,25-/m1/s1.
What are the key properties of (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 407.48 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 162370614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).