9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C22H19F6NO — CID 171967453

IUPAC9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO/c23-21(24,25)17-6-15(7-18(10-17)22(26,27)28)16-8-19-12-30-13-20(9-16)29(19)11-14-4-2-1-3-5-14/h1-8,10,19-20H,9,11-13H2
InChIKeyGVSIYKCSBDBEKR-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.78
Rot. Bonds3

About 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171967453) has the molecular formula C22H19F6NO and a molecular weight of 427.39 g/mol. Its IUPAC name is 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171967453
Molecular FormulaC22H19F6NO
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO/c23-21(24,25)17-6-15(7-18(10-17)22(26,27)28)16-8-19-12-30-13-20(9-16)29(19)11-14-4-2-1-3-5-14/h1-8,10,19-20H,9,11-13H2
InChIKeyGVSIYKCSBDBEKR-UHFFFAOYSA-N
XLogP5.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968220
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171967453) is 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is FC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is GVSIYKCSBDBEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO/c23-21(24,25)17-6-15(7-18(10-17)22(26,27)28)16-8-19-12-30-13-20(9-16)29(19)11-14-4-2-1-3-5-14/h1-8,10,19-20H,9,11-13H2.
What are the key properties of 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 427.39 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171967453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).