2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile

C15H13F3N2O — CID 171974009

IUPAC2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C1=CC2COCC(C1)N2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-2-1-9(6-19)14(5-11)10-3-12-7-21-8-13(4-10)20-12/h1-3,5,12-13,20H,4,7-8H2
InChIKeyYGJDDPCALIDRGI-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.72
Rot. Bonds1

About 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile

2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 171974009) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID171974009
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C1=CC2COCC(C1)N2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-2-1-9(6-19)14(5-11)10-3-12-7-21-8-13(4-10)20-12/h1-3,5,12-13,20H,4,7-8H2
InChIKeyYGJDDPCALIDRGI-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile (CID 171974009) is 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1C1=CC2COCC(C1)N2.
What is the InChIKey of 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is YGJDDPCALIDRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)11-2-1-9(6-19)14(5-11)10-3-12-7-21-8-13(4-10)20-12/h1-3,5,12-13,20H,4,7-8H2.
What are the key properties of 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile?
2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171974009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).