2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

C8H16F3N3O2S — CID 83058822

IUPAC2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-6(7(12)13)14(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13)
InChIKeyBHBXVUXACGQBHH-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.91
Rot. Bonds6

About 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (PubChem CID 83058822) has the molecular formula C8H16F3N3O2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound Name2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
PubChem CID83058822
Molecular FormulaC8H16F3N3O2S
Molecular Weight275.30 g/mol
Exact Mass275.09
IUPAC Name2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-6(7(12)13)14(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13)
InChIKeyBHBXVUXACGQBHH-UHFFFAOYSA-N
XLogP0.91
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.91
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

2-[Difluoromethylsulfonyl(methyl)amino]propanimidamide
CID 64408648
2-[Difluoromethylsulfonyl(propan-2-yl)amino]ethanimidamide
CID 64474218
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
CID 83047035
2-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83057954
2-[Propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058120
3-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
CID 83058121
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-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
CID 83058819
3-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058820
2-(4,4,4-Trifluorobutylsulfonylamino)propanimidamide
CID 83058952

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The IUPAC name of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (CID 83058822) is 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.
What is the SMILES notation for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The canonical SMILES for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is [H]/N=C(\N)C(C)N(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The InChIKey is BHBXVUXACGQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2S/c1-6(7(12)13)14(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13).
What are the key properties of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide has a molecular weight of 275.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 83058822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).