1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile

C13H14ClF3N4O — CID 168975032

IUPAC1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2nc(COCC(F)(F)F)cnc2Cl)CC1
InChIInChI=1S/C13H14ClF3N4O/c14-11-12(21-3-1-9(5-18)2-4-21)20-10(6-19-11)7-22-8-13(15,16)17/h6,9H,1-4,7-8H2
InChIKeyCCRXZJAUVXKWFH-UHFFFAOYSA-N
MW334.73 g/mol
LogP2.95
Rot. Bonds4

About 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile

1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile (PubChem CID 168975032) has the molecular formula C13H14ClF3N4O and a molecular weight of 334.73 g/mol. Its IUPAC name is 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile
PubChem CID168975032
Molecular FormulaC13H14ClF3N4O
Molecular Weight334.73 g/mol
Exact Mass334.08
IUPAC Name1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2nc(COCC(F)(F)F)cnc2Cl)CC1
InChIInChI=1S/C13H14ClF3N4O/c14-11-12(21-3-1-9(5-18)2-4-21)20-10(6-19-11)7-22-8-13(15,16)17/h6,9H,1-4,7-8H2
InChIKeyCCRXZJAUVXKWFH-UHFFFAOYSA-N
XLogP2.95
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile 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 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile (CID 168975032) is 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile is N#CC1CCN(c2nc(COCC(F)(F)F)cnc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile?
The InChIKey is CCRXZJAUVXKWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O/c14-11-12(21-3-1-9(5-18)2-4-21)20-10(6-19-11)7-22-8-13(15,16)17/h6,9H,1-4,7-8H2.
What are the key properties of 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile?
1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile has a molecular weight of 334.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 168975032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).