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

C22H23F2N — CID 171971182

IUPAC9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1c(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc(F)c1F
InChIInChI=1S/C22H23F2N/c1-15-20(10-11-21(23)22(15)24)17-12-18-8-5-9-19(13-17)25(18)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,18-19H,5,8-9,13-14H2,1H3
InChIKeyWQGFQMGKBVUFRZ-UHFFFAOYSA-N
MW339.43 g/mol
LogP5.48
Rot. Bonds3

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

9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971182) has the molecular formula C22H23F2N and a molecular weight of 339.43 g/mol. Its IUPAC name is 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971182
Molecular FormulaC22H23F2N
Molecular Weight339.43 g/mol
Exact Mass339.18
IUPAC Name9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1c(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc(F)c1F
InChIInChI=1S/C22H23F2N/c1-15-20(10-11-21(23)22(15)24)17-12-18-8-5-9-19(13-17)25(18)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,18-19H,5,8-9,13-14H2,1H3
InChIKeyWQGFQMGKBVUFRZ-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
6-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-7-fluoroquinoline
CID 171968784
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973242
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971182) is 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is Cc1c(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc(F)c1F.
What is the InChIKey of 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is WQGFQMGKBVUFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N/c1-15-20(10-11-21(23)22(15)24)17-12-18-8-5-9-19(13-17)25(18)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,18-19H,5,8-9,13-14H2,1H3.
What are the key properties of 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 339.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).