3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide

C9H19F3N4O2S — CID 114813480

IUPAC3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H19F3N4O2S/c1-7(2)5-16(4-3-8(13)14)19(17,18)15-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H3,13,14)
InChIKeyCOQALEWZTHAKJB-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.67
Rot. Bonds8

About 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide

3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide (PubChem CID 114813480) has the molecular formula C9H19F3N4O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
PubChem CID114813480
Molecular FormulaC9H19F3N4O2S
Molecular Weight304.34 g/mol
Exact Mass304.12
IUPAC Name3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H19F3N4O2S/c1-7(2)5-16(4-3-8(13)14)19(17,18)15-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H3,13,14)
InChIKeyCOQALEWZTHAKJB-UHFFFAOYSA-N
XLogP0.67
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanimidamide
CID 64413109
3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 104978350
N'-hydroxy-2-methyl-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978363
N'-hydroxy-3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978380
3-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 113637744
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 114813229
2-Methyl-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 114813254
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropanimidamide
CID 114813268
2-Methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
CID 114813344
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 114813493
3-(Dimethylsulfamoylamino)-2-methylpropanimidamide
CID 64405507
3-[Diethylsulfamoyl(ethyl)amino]propanimidamide
CID 64405867

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?
The IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide (CID 114813480) is 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide.
What is the SMILES notation for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?
The canonical SMILES for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?
The InChIKey is COQALEWZTHAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4O2S/c1-7(2)5-16(4-3-8(13)14)19(17,18)15-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H3,13,14).
What are the key properties of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?
3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide has a molecular weight of 304.34 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide is sourced from PubChem (CID 114813480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).