2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H14F3N3S — CID 115682924

IUPAC2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(C)CN(c2nc(C(F)(F)F)ccc2C#N)CCS1
InChIInChI=1S/C13H14F3N3S/c1-12(2)8-19(5-6-20-12)11-9(7-17)3-4-10(18-11)13(14,15)16/h3-4H,5-6,8H2,1-2H3
InChIKeyGDAPANMIDIBYNA-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.30
Rot. Bonds1

About 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 115682924) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID115682924
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(C)CN(c2nc(C(F)(F)F)ccc2C#N)CCS1
InChIInChI=1S/C13H14F3N3S/c1-12(2)8-19(5-6-20-12)11-9(7-17)3-4-10(18-11)13(14,15)16/h3-4H,5-6,8H2,1-2H3
InChIKeyGDAPANMIDIBYNA-UHFFFAOYSA-N
XLogP3.30
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 115682924) is 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CC1(C)CN(c2nc(C(F)(F)F)ccc2C#N)CCS1.
What is the InChIKey of 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GDAPANMIDIBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-12(2)8-19(5-6-20-12)11-9(7-17)3-4-10(18-11)13(14,15)16/h3-4H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 301.34 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 115682924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).