2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide

C9H18F3N3O2S — CID 83058120

IUPAC2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(CCC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-2-5-15(7-8(13)14)18(16,17)6-3-4-9(10,11)12/h2-7H2,1H3,(H3,13,14)
InChIKeyUGASPDIJLAXAFR-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.31
Rot. Bonds8

About 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide

2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide (PubChem CID 83058120) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide.

Molecular Properties

Compound Name2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
PubChem CID83058120
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(CCC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-2-5-15(7-8(13)14)18(16,17)6-3-4-9(10,11)12/h2-7H2,1H3,(H3,13,14)
InChIKeyUGASPDIJLAXAFR-UHFFFAOYSA-N
XLogP1.31
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The IUPAC name of 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide (CID 83058120) is 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide.
What is the SMILES notation for 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The canonical SMILES for 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide is [H]/N=C(\N)CN(CCC)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The InChIKey is UGASPDIJLAXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-2-5-15(7-8(13)14)18(16,17)6-3-4-9(10,11)12/h2-7H2,1H3,(H3,13,14).
What are the key properties of 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide has a molecular weight of 289.32 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide is sourced from PubChem (CID 83058120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).