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

C6H10F3N3O2S — CID 114807841

IUPAC2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESCC(C#N)CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-5(2-10)3-11-15(13,14)12-4-6(7,8)9/h5,11-12H,3-4H2,1H3
InChIKeyNDAMZRJNYJPLLY-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.13
Rot. Bonds5

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

2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (PubChem CID 114807841) has the molecular formula C6H10F3N3O2S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
PubChem CID114807841
Molecular FormulaC6H10F3N3O2S
Molecular Weight245.23 g/mol
Exact Mass245.04
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESCC(C#N)CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-5(2-10)3-11-15(13,14)12-4-6(7,8)9/h5,11-12H,3-4H2,1H3
InChIKeyNDAMZRJNYJPLLY-UHFFFAOYSA-N
XLogP0.13
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 62651867
2-methyl-N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
CID 114803966
N-(2,2,2-trifluoroethylsulfamoyl)propan-1-amine
CID 114807145
2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)propan-1-amine
CID 114807173
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
CID 114807663
2-(2,2,2-Trifluoroethylsulfamoylamino)propanenitrile
CID 114807666
2-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807673
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
CID 114807715
2-Cyano-1-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 114807758
3-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807799
4-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807831
3-(2,2,2-Trifluoroethylsulfamoylamino)propanenitrile
CID 114807835

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (CID 114807841) is 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is CC(C#N)CNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The InChIKey is NDAMZRJNYJPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2S/c1-5(2-10)3-11-15(13,14)12-4-6(7,8)9/h5,11-12H,3-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile has a molecular weight of 245.23 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is sourced from PubChem (CID 114807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).