9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene

C19H24F3N — CID 171972617

IUPAC9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESFC(F)(F)CCCC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H24F3N/c20-19(21,22)11-5-8-16-12-17-9-4-10-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,12,17-18H,4-5,8-11,13-14H2
InChIKeyJKEZIXWOMBMUFR-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.47
Rot. Bonds5

About 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171972617) has the molecular formula C19H24F3N and a molecular weight of 323.40 g/mol. Its IUPAC name is 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171972617
Molecular FormulaC19H24F3N
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESFC(F)(F)CCCC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H24F3N/c20-19(21,22)11-5-8-16-12-17-9-4-10-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,12,17-18H,4-5,8-11,13-14H2
InChIKeyJKEZIXWOMBMUFR-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968215
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974612
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
CID 171972870
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171972617) is 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene is FC(F)(F)CCCC1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is JKEZIXWOMBMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N/c20-19(21,22)11-5-8-16-12-17-9-4-10-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,12,17-18H,4-5,8-11,13-14H2.
What are the key properties of 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 323.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171972617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).