3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile

C15H15F3N2O — CID 86797792

IUPAC3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(N2CCC3(CCOC3)C2)c1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)12-2-1-11(8-19)7-13(12)20-5-3-14(9-20)4-6-21-10-14/h1-2,7H,3-6,9-10H2
InChIKeyWHVIDKMZKQVISQ-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.19
Rot. Bonds1

About 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile

3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 86797792) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID86797792
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(N2CCC3(CCOC3)C2)c1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)12-2-1-11(8-19)7-13(12)20-5-3-14(9-20)4-6-21-10-14/h1-2,7H,3-6,9-10H2
InChIKeyWHVIDKMZKQVISQ-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile (CID 86797792) is 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(N2CCC3(CCOC3)C2)c1.
What is the InChIKey of 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is WHVIDKMZKQVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)12-2-1-11(8-19)7-13(12)20-5-3-14(9-20)4-6-21-10-14/h1-2,7H,3-6,9-10H2.
What are the key properties of 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile?
3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 296.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).