2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

C8H16F3N3O2S — CID 83058406

IUPAC2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)C(C)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-6(7(12)13)5-14-17(15,16)4-2-3-8(9,10)11/h6,14H,2-5H2,1H3,(H3,12,13)
InChIKeyMLUKWJJOGYHRBE-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.82
Rot. Bonds7

About 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (PubChem CID 83058406) has the molecular formula C8H16F3N3O2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.

Molecular Properties

Compound Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
PubChem CID83058406
Molecular FormulaC8H16F3N3O2S
Molecular Weight275.30 g/mol
Exact Mass275.09
IUPAC Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)C(C)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-6(7(12)13)5-14-17(15,16)4-2-3-8(9,10)11/h6,14H,2-5H2,1H3,(H3,12,13)
InChIKeyMLUKWJJOGYHRBE-UHFFFAOYSA-N
XLogP0.82
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.82
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-(Difluoromethylsulfonylamino)-2-methylpropanimidamide
CID 64407804
3-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide
CID 83057953
3-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
CID 83058121
4-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058260
5-(4,4,4-Trifluorobutylsulfonylamino)pentanimidamide
CID 83058261
2-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058407
N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058806
3-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058820
3-(4,4,4-Trifluorobutylsulfonylamino)pentanimidamide
CID 83058951
3-[2-Methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83059439
3-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83059598
3-(4,4,4-Trifluorobutylsulfonylamino)propanimidamide
CID 83059742

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (CID 83058406) is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.
What is the SMILES notation for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The canonical SMILES for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is [H]/N=C(\N)C(C)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The InChIKey is MLUKWJJOGYHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2S/c1-6(7(12)13)5-14-17(15,16)4-2-3-8(9,10)11/h6,14H,2-5H2,1H3,(H3,12,13).
What are the key properties of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide has a molecular weight of 275.30 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is sourced from PubChem (CID 83058406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).