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

C15H13F3N2O — CID 171974010

IUPAC4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=CC3COCC(C2)N3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)14-5-9(1-2-10(14)6-19)11-3-12-7-21-8-13(4-11)20-12/h1-3,5,12-13,20H,4,7-8H2
InChIKeyFZAYQMWLRLKLIJ-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.72
Rot. Bonds1

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

4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 171974010) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID171974010
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=CC3COCC(C2)N3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)14-5-9(1-2-10(14)6-19)11-3-12-7-21-8-13(4-11)20-12/h1-3,5,12-13,20H,4,7-8H2
InChIKeyFZAYQMWLRLKLIJ-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 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile (CID 171974010) is 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=CC3COCC(C2)N3)cc1C(F)(F)F.
What is the InChIKey of 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is FZAYQMWLRLKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)14-5-9(1-2-10(14)6-19)11-3-12-7-21-8-13(4-11)20-12/h1-3,5,12-13,20H,4,7-8H2.
What are the key properties of 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(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 4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171974010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).