ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile

C15H19F3N2O2 — CID 174527723

IUPACethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile
SMILESCC.N#Cc1ccc(C2(O)CCNCC2)cc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O2.C2H6/c14-13(15,16)20-11-7-10(2-1-9(11)8-17)12(19)3-5-18-6-4-12;1-2/h1-2,7,18-19H,3-6H2;1-2H3
InChIKeyPKDFMLWJGASSDL-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.05
Rot. Bonds2

About ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile

ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile (PubChem CID 174527723) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Nameethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile
PubChem CID174527723
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nameethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile
SMILESCC.N#Cc1ccc(C2(O)CCNCC2)cc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O2.C2H6/c14-13(15,16)20-11-7-10(2-1-9(11)8-17)12(19)3-5-18-6-4-12;1-2/h1-2,7,18-19H,3-6H2;1-2H3
InChIKeyPKDFMLWJGASSDL-UHFFFAOYSA-N
XLogP3.05
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile (CID 174527723) is ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile is CC.N#Cc1ccc(C2(O)CCNCC2)cc1OC(F)(F)F.
What is the InChIKey of ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile?
The InChIKey is PKDFMLWJGASSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2.C2H6/c14-13(15,16)20-11-7-10(2-1-9(11)8-17)12(19)3-5-18-6-4-12;1-2/h1-2,7,18-19H,3-6H2;1-2H3.
What are the key properties of ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile?
ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 174527723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).