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

C22H21F4NO — CID 171968220

IUPAC9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(CC2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4NO/c23-19-8-16(7-18(11-19)22(24,25)26)6-17-9-20-13-28-14-21(10-17)27(20)12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2
InChIKeyFBNDAGYBKHTLLK-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.99
Rot. Bonds4

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

9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171968220) has the molecular formula C22H21F4NO and a molecular weight of 391.41 g/mol. Its IUPAC name is 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171968220
Molecular FormulaC22H21F4NO
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(CC2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4NO/c23-19-8-16(7-18(11-19)22(24,25)26)6-17-9-20-13-28-14-21(10-17)27(20)12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2
InChIKeyFBNDAGYBKHTLLK-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967244
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968218
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971028
9-benzyl-7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975062
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413
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-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171968220) is 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1cc(CC2=CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is FBNDAGYBKHTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO/c23-19-8-16(7-18(11-19)22(24,25)26)6-17-9-20-13-28-14-21(10-17)27(20)12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2.
What are the key properties of 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 391.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171968220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).