2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile

C7H12F3N3O2S — CID 114808036

IUPAC2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESCC(C)(C#N)CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-6(2,3-11)4-12-16(14,15)13-5-7(8,9)10/h12-13H,4-5H2,1-2H3
InChIKeyYQTVRNOEGFHJAU-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.52
Rot. Bonds5

About 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile

2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (PubChem CID 114808036) has the molecular formula C7H12F3N3O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
PubChem CID114808036
Molecular FormulaC7H12F3N3O2S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESCC(C)(C#N)CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-6(2,3-11)4-12-16(14,15)13-5-7(8,9)10/h12-13H,4-5H2,1-2H3
InChIKeyYQTVRNOEGFHJAU-UHFFFAOYSA-N
XLogP0.52
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (CID 114808036) is 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is CC(C)(C#N)CNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The InChIKey is YQTVRNOEGFHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S/c1-6(2,3-11)4-12-16(14,15)13-5-7(8,9)10/h12-13H,4-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile has a molecular weight of 259.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is sourced from PubChem (CID 114808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).