N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine

C6H11F3N2O2S — CID 114807265

IUPACN-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine
SMILESC=CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2O2S/c1-2-3-4-10-14(12,13)11-5-6(7,8)9/h2,10-11H,1,3-5H2
InChIKeyLHQPITGQLMNGQL-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.55
Rot. Bonds6

About N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine

N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine (PubChem CID 114807265) has the molecular formula C6H11F3N2O2S and a molecular weight of 232.23 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine
PubChem CID114807265
Molecular FormulaC6H11F3N2O2S
Molecular Weight232.23 g/mol
Exact Mass232.05
IUPAC NameN-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine
SMILESC=CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2O2S/c1-2-3-4-10-14(12,13)11-5-6(7,8)9/h2,10-11H,1,3-5H2
InChIKeyLHQPITGQLMNGQL-UHFFFAOYSA-N
XLogP0.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine?
The IUPAC name of N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine (CID 114807265) is N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine?
The canonical SMILES for N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine is C=CCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine?
The InChIKey is LHQPITGQLMNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O2S/c1-2-3-4-10-14(12,13)11-5-6(7,8)9/h2,10-11H,1,3-5H2.
What are the key properties of N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine?
N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine has a molecular weight of 232.23 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethylsulfamoyl)but-3-en-1-amine is sourced from PubChem (CID 114807265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).