N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine

C5H12F3N3O2S — CID 114803960

IUPACN'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
SMILESNCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H12F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1-4,9H2
InChIKeyMKKHBOQDGLATPS-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.68
Rot. Bonds6

About N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine

N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine (PubChem CID 114803960) has the molecular formula C5H12F3N3O2S and a molecular weight of 235.23 g/mol. Its IUPAC name is N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
PubChem CID114803960
Molecular FormulaC5H12F3N3O2S
Molecular Weight235.23 g/mol
Exact Mass235.06
IUPAC NameN'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
SMILESNCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H12F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1-4,9H2
InChIKeyMKKHBOQDGLATPS-UHFFFAOYSA-N
XLogP-0.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.68
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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Related Compounds

Difluoroethylsulfamide
CID 112695841
(2-Aminoethyl)[(2,2,2-trifluoroethyl)sulfamoyl]amine hydrochloride
CID 75478986
N-(3-aminopropyl)-1,1-difluoromethanesulfonamide hydrochloride
CID 137935095
N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
CID 10998172
N-(2,2,3,3,3-pentafluoropropylsulfamoyl)butan-1-amine
CID 22621391
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
trifluoromethyl N-propylsulfamate
CID 91366587
N-(ethylsulfamoyl)-1,1,1-trifluoropropan-2-amine
CID 130383026
1,1,2-Trifluoro-2-(sulfamoylamino)ethane
CID 174493044
N-(3-aminopropyl)-1,1-difluoromethanesulfonamide
CID 28606997
1-Amino-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 61456355
N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 61456649

Frequently Asked Questions

What is the IUPAC name of N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine?
The IUPAC name of N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine (CID 114803960) is N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine?
The canonical SMILES for N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine is NCCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine?
The InChIKey is MKKHBOQDGLATPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1-4,9H2.
What are the key properties of N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine?
N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine has a molecular weight of 235.23 g/mol, XLogP of -0.68, 6 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)propane-1,3-diamine is sourced from PubChem (CID 114803960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).