2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile

C13H13F3N2O2 — CID 138030400

IUPAC2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cccn(CC2CCCC(C(F)(F)F)O2)c1=O
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)11-5-1-4-10(20-11)8-18-6-2-3-9(7-17)12(18)19/h2-3,6,10-11H,1,4-5,8H2
InChIKeyHUYLHEDVVPAJFY-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.22
Rot. Bonds2

About 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile

2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 138030400) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID138030400
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cccn(CC2CCCC(C(F)(F)F)O2)c1=O
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)11-5-1-4-10(20-11)8-18-6-2-3-9(7-17)12(18)19/h2-3,6,10-11H,1,4-5,8H2
InChIKeyHUYLHEDVVPAJFY-UHFFFAOYSA-N
XLogP2.22
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile 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

1-(tetrahydro-2H-pyran-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72927219
1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 97207549
1-[[(2R)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 97207550
6-Methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile
CID 107072744

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile (CID 138030400) is 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile is N#Cc1cccn(CC2CCCC(C(F)(F)F)O2)c1=O.
What is the InChIKey of 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is HUYLHEDVVPAJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)11-5-1-4-10(20-11)8-18-6-2-3-9(7-17)12(18)19/h2-3,6,10-11H,1,4-5,8H2.
What are the key properties of 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 286.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138030400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).