2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile

C6H10F3N3O2S — CID 114807673

IUPAC2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESCCC(C#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-2-5(3-10)12-15(13,14)11-4-6(7,8)9/h5,11-12H,2,4H2,1H3
InChIKeySRXAVMOYHUPBCT-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.27
Rot. Bonds5

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

2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (PubChem CID 114807673) has the molecular formula C6H10F3N3O2S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
PubChem CID114807673
Molecular FormulaC6H10F3N3O2S
Molecular Weight245.23 g/mol
Exact Mass245.04
IUPAC Name2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESCCC(C#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-2-5(3-10)12-15(13,14)11-4-6(7,8)9/h5,11-12H,2,4H2,1H3
InChIKeySRXAVMOYHUPBCT-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
CID 138973901
N-(ethylsulfamoyl)-1,1,1-trifluoropropan-2-amine
CID 130383026
N-(1-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 61123071
N-(1-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 61124055
N-(1-cyanopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094801
N-(1-cyanobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62645649
1,1,1-Trifluoro-3-(sulfamoylamino)butane
CID 104854746
(2R)-2-N-(2,2,2-trifluoroethylsulfamoyl)propane-1,2-diamine
CID 104978177
2-N-(2,2,2-trifluoroethylsulfamoyl)propane-1,2-diamine
CID 114803651
N-(2,2,2-trifluoroethylsulfamoyl)butan-2-amine
CID 114807152
N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
CID 114807157
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
CID 114807663

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (CID 114807673) is 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is CCC(C#N)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The InChIKey is SRXAVMOYHUPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2S/c1-2-5(3-10)12-15(13,14)11-4-6(7,8)9/h5,11-12H,2,4H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile has a molecular weight of 245.23 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is sourced from PubChem (CID 114807673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).