4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile

C16H17F3N2O — CID 171956711

IUPAC4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)N3)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)14-6-10(9-20)4-5-13(14)15(22)7-11-2-1-3-12(8-15)21-11/h4-6,11-12,21-22H,1-3,7-8H2
InChIKeyUJNIBVLEIQNONZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.07
Rot. Bonds1

About 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile

4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 171956711) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID171956711
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)N3)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)14-6-10(9-20)4-5-13(14)15(22)7-11-2-1-3-12(8-15)21-11/h4-6,11-12,21-22H,1-3,7-8H2
InChIKeyUJNIBVLEIQNONZ-UHFFFAOYSA-N
XLogP3.07
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile (CID 171956711) is 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2(O)CC3CCCC(C2)N3)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is UJNIBVLEIQNONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c17-16(18,19)14-6-10(9-20)4-5-13(14)15(22)7-11-2-1-3-12(8-15)21-11/h4-6,11-12,21-22H,1-3,7-8H2.
What are the key properties of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile?
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 310.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171956711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).