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

C15H16F3NO — CID 171974969

IUPAC7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cccc(CC2=CC3COCC(C2)N3)c1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)12-3-1-2-10(5-12)4-11-6-13-8-20-9-14(7-11)19-13/h1-3,5-6,13-14,19H,4,7-9H2
InChIKeyRZEPQEVOLQLEGG-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.93
Rot. Bonds2

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

7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171974969) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171974969
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cccc(CC2=CC3COCC(C2)N3)c1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)12-3-1-2-10(5-12)4-11-6-13-8-20-9-14(7-11)19-13/h1-3,5-6,13-14,19H,4,7-9H2
InChIKeyRZEPQEVOLQLEGG-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171974969) is 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is FC(F)(F)c1cccc(CC2=CC3COCC(C2)N3)c1.
What is the InChIKey of 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is RZEPQEVOLQLEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c16-15(17,18)12-3-1-2-10(5-12)4-11-6-13-8-20-9-14(7-11)19-13/h1-3,5-6,13-14,19H,4,7-9H2.
What are the key properties of 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 283.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171974969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).