9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

C22H24FN — CID 171971649

IUPAC9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1cc(F)cc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H24FN/c1-16-10-18(12-20(23)11-16)19-13-21-8-5-9-22(14-19)24(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,21-22H,5,8-9,14-15H2,1H3
InChIKeySUINPGVUCGMJJL-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.34
Rot. Bonds3

About 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971649) has the molecular formula C22H24FN and a molecular weight of 321.44 g/mol. Its IUPAC name is 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971649
Molecular FormulaC22H24FN
Molecular Weight321.44 g/mol
Exact Mass321.19
IUPAC Name9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1cc(F)cc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H24FN/c1-16-10-18(12-20(23)11-16)19-13-21-8-5-9-22(14-19)24(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,21-22H,5,8-9,14-15H2,1H3
InChIKeySUINPGVUCGMJJL-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

8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
CID 171970037
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 171971381

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971649) is 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is Cc1cc(F)cc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is SUINPGVUCGMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN/c1-16-10-18(12-20(23)11-16)19-13-21-8-5-9-22(14-19)24(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,21-22H,5,8-9,14-15H2,1H3.
What are the key properties of 9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).