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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957923
4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954047
tert-butyl 7-[4-cyano-2-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956724
3-(4-fluoro-2-methoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961519
3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954470
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile
CID 171954112
4-piperidin-4-yloxy-3-(trifluoromethyl)benzonitrile
CID 90751429
3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954485
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468045
3-[4-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171963783
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956743
3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile
CID 171960508

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).