9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene

C22H22F3N — CID 171969820

IUPAC9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESFc1cc(CC2=CC3CCCC(C2)N3Cc2ccccc2)cc(F)c1F
InChIInChI=1S/C22H22F3N/c23-20-12-17(13-21(24)22(20)25)9-16-10-18-7-4-8-19(11-16)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2
InChIKeyKPBXVVFLDZEACV-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.40
Rot. Bonds4

About 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171969820) has the molecular formula C22H22F3N and a molecular weight of 357.42 g/mol. Its IUPAC name is 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171969820
Molecular FormulaC22H22F3N
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESFc1cc(CC2=CC3CCCC(C2)N3Cc2ccccc2)cc(F)c1F
InChIInChI=1S/C22H22F3N/c23-20-12-17(13-21(24)22(20)25)9-16-10-18-7-4-8-19(11-16)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2
InChIKeyKPBXVVFLDZEACV-UHFFFAOYSA-N
XLogP5.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
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
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171967174
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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene (CID 171969820) is 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene is Fc1cc(CC2=CC3CCCC(C2)N3Cc2ccccc2)cc(F)c1F.
What is the InChIKey of 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is KPBXVVFLDZEACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N/c23-20-12-17(13-21(24)22(20)25)9-16-10-18-7-4-8-19(11-16)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2.
What are the key properties of 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 357.42 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171969820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).