2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H12F3N3O2S — CID 78966001

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(c1nc(C(F)(F)F)ccc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F3N3O2S/c1-18(9-4-5-21(19,20)7-9)11-8(6-16)2-3-10(17-11)12(13,14)15/h2-3,9H,4-5,7H2,1H3
InChIKeyQRFKEZJCYVRWCU-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.60
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 78966001) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID78966001
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(c1nc(C(F)(F)F)ccc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F3N3O2S/c1-18(9-4-5-21(19,20)7-9)11-8(6-16)2-3-10(17-11)12(13,14)15/h2-3,9H,4-5,7H2,1H3
InChIKeyQRFKEZJCYVRWCU-UHFFFAOYSA-N
XLogP1.60
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 78966001) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is CN(c1nc(C(F)(F)F)ccc1C#N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QRFKEZJCYVRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-18(9-4-5-21(19,20)7-9)11-8(6-16)2-3-10(17-11)12(13,14)15/h2-3,9H,4-5,7H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 319.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 78966001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).