9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene

C18H22F3N — CID 171973542

IUPAC9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(CCc3cccc(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C18H22F3N/c1-22-16-6-3-7-17(22)12-14(11-16)9-8-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10-11,16-17H,3,6-9,12H2,1H3
InChIKeyJVBJVVGXPPKIMA-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.82
Rot. Bonds3

About 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene

9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973542) has the molecular formula C18H22F3N and a molecular weight of 309.38 g/mol. Its IUPAC name is 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973542
Molecular FormulaC18H22F3N
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(CCc3cccc(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C18H22F3N/c1-22-16-6-3-7-17(22)12-14(11-16)9-8-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10-11,16-17H,3,6-9,12H2,1H3
InChIKeyJVBJVVGXPPKIMA-UHFFFAOYSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.82
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

3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973554
3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973802
9H-fluoren-9-ylmethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
9-methyl-3-(naphthalen-1-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974433
4-cyclobutyl-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 138739814
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543713
3-cyclopentyl-6-hydroxy-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-dione
CID 123924584
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957266

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene (CID 171973542) is 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(CCc3cccc(C(F)(F)F)c3)CC1CCC2.
What is the InChIKey of 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is JVBJVVGXPPKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N/c1-22-16-6-3-7-17(22)12-14(11-16)9-8-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10-11,16-17H,3,6-9,12H2,1H3.
What are the key properties of 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene?
9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 309.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).