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

C7H12F3N3O2S — CID 114807925

IUPAC3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESCC(C)C(C#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-5(2)6(3-11)13-16(14,15)12-4-7(8,9)10/h5-6,12-13H,4H2,1-2H3
InChIKeyOASPZGYDXQUTMC-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.52
Rot. Bonds5

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

3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (PubChem CID 114807925) has the molecular formula C7H12F3N3O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
PubChem CID114807925
Molecular FormulaC7H12F3N3O2S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESCC(C)C(C#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-5(2)6(3-11)13-16(14,15)12-4-7(8,9)10/h5-6,12-13H,4H2,1-2H3
InChIKeyOASPZGYDXQUTMC-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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Related Compounds

1,1,1-trifluoro-3-methyl-N-(2-methylpropylsulfamoyl)butan-2-amine
CID 140915623
N-(1-cyano-2-methylpropyl)-1,1-difluoromethanesulfonamide
CID 64426740
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-(2,2,2-Trifluoroethylsulfamoylamino)pentanenitrile
CID 114807680
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
CID 114807715
2-Ethyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
CID 114807722
3-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807799
2-Methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
CID 114807841
3-(2,2,2-Trifluoroethylsulfamoylamino)pentanenitrile
CID 114807845
2-Cyclopropyl-2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
CID 114807932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (CID 114807925) is 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is CC(C)C(C#N)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The InChIKey is OASPZGYDXQUTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S/c1-5(2)6(3-11)13-16(14,15)12-4-7(8,9)10/h5-6,12-13H,4H2,1-2H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile 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 3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is sourced from PubChem (CID 114807925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).