3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide

C10H20F3N3O2S — CID 83057953

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O2S/c1-3-16(7-8(2)9(14)15)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15)
InChIKeyVUBMCCPFPXPLLX-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.55
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide (PubChem CID 83057953) has the molecular formula C10H20F3N3O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide
PubChem CID83057953
Molecular FormulaC10H20F3N3O2S
Molecular Weight303.35 g/mol
Exact Mass303.12
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O2S/c1-3-16(7-8(2)9(14)15)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15)
InChIKeyVUBMCCPFPXPLLX-UHFFFAOYSA-N
XLogP1.55
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide (CID 83057953) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide?
The InChIKey is VUBMCCPFPXPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2S/c1-3-16(7-8(2)9(14)15)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide has a molecular weight of 303.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 83057953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).