2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide

C9H18F3N3O2S — CID 83058548

IUPAC2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(C(C)C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-7(2)15(6-8(13)14)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyWXKOJYXMPWKBCC-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.31
Rot. Bonds7

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

2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide (PubChem CID 83058548) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide.

Molecular Properties

Compound Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
PubChem CID83058548
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(C(C)C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-7(2)15(6-8(13)14)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyWXKOJYXMPWKBCC-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

CID 64408648
CID 64408648
CID 64474218
CID 64474218
CID 83047035
CID 83047035
CID 83057954
CID 83057954
CID 83058120
CID 83058120
CID 83058407
CID 83058407
CID 83058408
CID 83058408
CID 83058675
CID 83058675
CID 83058819
CID 83058819
CID 83058822
CID 83058822
CID 83059114
CID 83059114
CID 83059288
CID 83059288

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The IUPAC name of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide (CID 83058548) is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide.
What is the SMILES notation for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The canonical SMILES for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide is [H]/N=C(\N)CN(C(C)C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
The InChIKey is WXKOJYXMPWKBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-7(2)15(6-8(13)14)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14).
What are the key properties of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide?
2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide 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 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide is sourced from PubChem (CID 83058548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).