N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine

C6H14F3N3O2S — CID 114803954

IUPACN'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine
SMILESNCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H14F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-5,10H2
InChIKeyOCVJSKYKBIMSIS-UHFFFAOYSA-N
MW249.26 g/mol
LogP-0.29
Rot. Bonds7

About N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine

N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine (PubChem CID 114803954) has the molecular formula C6H14F3N3O2S and a molecular weight of 249.26 g/mol. Its IUPAC name is N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine
PubChem CID114803954
Molecular FormulaC6H14F3N3O2S
Molecular Weight249.26 g/mol
Exact Mass249.08
IUPAC NameN'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine
SMILESNCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H14F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-5,10H2
InChIKeyOCVJSKYKBIMSIS-UHFFFAOYSA-N
XLogP-0.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine?
The IUPAC name of N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine (CID 114803954) is N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine.
What is the SMILES notation for N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine?
The canonical SMILES for N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine is NCCCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine?
The InChIKey is OCVJSKYKBIMSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h11-12H,1-5,10H2.
What are the key properties of N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine?
N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine has a molecular weight of 249.26 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine is sourced from PubChem (CID 114803954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).