9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene

C23H24F3NO — CID 171968214

IUPAC9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO/c1-28-22-13-17(10-19(14-22)23(24,25)26)18-11-20-8-5-9-21(12-18)27(20)15-16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,20-21H,5,8-9,12,15H2,1H3
InChIKeyMBWMBHRXBOXWQO-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.92
Rot. Bonds4

About 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171968214) has the molecular formula C23H24F3NO and a molecular weight of 387.45 g/mol. Its IUPAC name is 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171968214
Molecular FormulaC23H24F3NO
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO/c1-28-22-13-17(10-19(14-22)23(24,25)26)18-11-20-8-5-9-21(12-18)27(20)15-16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,20-21H,5,8-9,12,15H2,1H3
InChIKeyMBWMBHRXBOXWQO-UHFFFAOYSA-N
XLogP5.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene (CID 171968214) is 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene is COc1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is MBWMBHRXBOXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO/c1-28-22-13-17(10-19(14-22)23(24,25)26)18-11-20-8-5-9-21(12-18)27(20)15-16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,20-21H,5,8-9,12,15H2,1H3.
What are the key properties of 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 387.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171968214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).