9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

C22H24FN — CID 171971644

IUPAC9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1cccc(F)c1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H24FN/c1-16-7-5-12-21(23)22(16)18-13-19-10-6-11-20(14-18)24(19)15-17-8-3-2-4-9-17/h2-5,7-9,12-13,19-20H,6,10-11,14-15H2,1H3
InChIKeyFQQYYAOKJAHWOX-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.34
Rot. Bonds3

About 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971644) has the molecular formula C22H24FN and a molecular weight of 321.44 g/mol. Its IUPAC name is 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971644
Molecular FormulaC22H24FN
Molecular Weight321.44 g/mol
Exact Mass321.19
IUPAC Name9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1cccc(F)c1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H24FN/c1-16-7-5-12-21(23)22(16)18-13-19-10-6-11-20(14-18)24(19)15-17-8-3-2-4-9-17/h2-5,7-9,12-13,19-20H,6,10-11,14-15H2,1H3
InChIKeyFQQYYAOKJAHWOX-UHFFFAOYSA-N
XLogP5.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971644) is 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is Cc1cccc(F)c1C1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is FQQYYAOKJAHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN/c1-16-7-5-12-21(23)22(16)18-13-19-10-6-11-20(14-18)24(19)15-17-8-3-2-4-9-17/h2-5,7-9,12-13,19-20H,6,10-11,14-15H2,1H3.
What are the key properties of 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 321.44 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).