4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile

C6H10F3N3O2S — CID 114807831

IUPAC4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESN#CCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-2,4-5H2
InChIKeyAYFOWAZYDZWEQK-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.28
Rot. Bonds6

About 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile

4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (PubChem CID 114807831) has the molecular formula C6H10F3N3O2S and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
PubChem CID114807831
Molecular FormulaC6H10F3N3O2S
Molecular Weight245.23 g/mol
Exact Mass245.04
IUPAC Name4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile
SMILESN#CCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-2,4-5H2
InChIKeyAYFOWAZYDZWEQK-UHFFFAOYSA-N
XLogP0.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
N-(3-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 62668501
1,1,1-Trifluoro-4-(sulfamoylamino)butane
CID 112695708
N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine
CID 114803954
2-(2,2,2-Trifluoroethylsulfamoylamino)propanenitrile
CID 114807666
2-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807673
2-(2,2,2-Trifluoroethylsulfamoylamino)pentanenitrile
CID 114807680
3-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807799
3-(2,2,2-Trifluoroethylsulfamoylamino)propanenitrile
CID 114807835
2-Methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
CID 114807841
3-(2,2,2-Trifluoroethylsulfamoylamino)pentanenitrile
CID 114807845
5-(2,2,2-Trifluoroethylsulfamoylamino)pentanenitrile
CID 114807939

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile (CID 114807831) is 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is N#CCCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
The InChIKey is AYFOWAZYDZWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-2,4-5H2.
What are the key properties of 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile?
4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile has a molecular weight of 245.23 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfamoylamino)butanenitrile is sourced from PubChem (CID 114807831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).