3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide

C9H18F3N3O2S — CID 83058819

IUPAC3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-7(6-8(13)14)15(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyJUNMAMUQSVNONP-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.31
Rot. Bonds7

About 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide

3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide (PubChem CID 83058819) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
PubChem CID83058819
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-7(6-8(13)14)15(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyJUNMAMUQSVNONP-UHFFFAOYSA-N
XLogP1.31
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
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(methyl)amino]butanimidamide
CID 64407488
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanimidamide
CID 64408159
N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
CID 83057940
3-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide
CID 83057953
2-[Propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058120
2-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058407
2-(4,4,4-Trifluorobutylsulfonylamino)pentanimidamide
CID 83058547
2-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058548
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 83058662
3-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058820
2-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058822
N'-hydroxy-3-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058936

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide (CID 83058819) is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide is [H]/N=C(\N)CC(C)N(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The InChIKey is JUNMAMUQSVNONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-7(6-8(13)14)15(2)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14).
What are the key properties of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide has a molecular weight of 289.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide is sourced from PubChem (CID 83058819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).