7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C16H18F3NO — CID 171973777

IUPAC7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cccc(CCC2=CC3COCC(C2)N3)c1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)13-3-1-2-11(6-13)4-5-12-7-14-9-21-10-15(8-12)20-14/h1-3,6-7,14-15,20H,4-5,8-10H2
InChIKeyJOLZTNRRDJDSND-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.33
Rot. Bonds3

About 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171973777) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171973777
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cccc(CCC2=CC3COCC(C2)N3)c1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)13-3-1-2-11(6-13)4-5-12-7-14-9-21-10-15(8-12)20-14/h1-3,6-7,14-15,20H,4-5,8-10H2
InChIKeyJOLZTNRRDJDSND-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171973777) is 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is FC(F)(F)c1cccc(CCC2=CC3COCC(C2)N3)c1.
What is the InChIKey of 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is JOLZTNRRDJDSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)13-3-1-2-11(6-13)4-5-12-7-14-9-21-10-15(8-12)20-14/h1-3,6-7,14-15,20H,4-5,8-10H2.
What are the key properties of 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 297.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171973777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).