4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O — CID 11702351

IUPAC4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCC1CC(CO)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-2-13-7-11(10-22)5-6-21(13)14-4-3-12(9-20)15(8-14)16(17,18)19/h3-4,8,11,13,22H,2,5-7,10H2,1H3
InChIKeyJYADSWKOFCDQHB-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.56
Rot. Bonds3

About 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11702351) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID11702351
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCC1CC(CO)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-2-13-7-11(10-22)5-6-21(13)14-4-3-12(9-20)15(8-14)16(17,18)19/h3-4,8,11,13,22H,2,5-7,10H2,1H3
InChIKeyJYADSWKOFCDQHB-UHFFFAOYSA-N
XLogP3.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11702351) is 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCC1CC(CO)CCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JYADSWKOFCDQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-13-7-11(10-22)5-6-21(13)14-4-3-12(9-20)15(8-14)16(17,18)19/h3-4,8,11,13,22H,2,5-7,10H2,1H3.
What are the key properties of 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11702351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).