2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide

C9H9F4N3O2S — CID 88971956

IUPAC2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide
SMILESCS(=O)(=O)c1ccc(N/N=C(\N)C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N3O2S/c1-19(17,18)7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16)
InChIKeyWCLHSNORRNAWII-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.48
Rot. Bonds3

About 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide

2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide (PubChem CID 88971956) has the molecular formula C9H9F4N3O2S and a molecular weight of 299.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide
PubChem CID88971956
Molecular FormulaC9H9F4N3O2S
Molecular Weight299.25 g/mol
Exact Mass299.04
IUPAC Name2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide
SMILESCS(=O)(=O)c1ccc(N/N=C(\N)C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N3O2S/c1-19(17,18)7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16)
InChIKeyWCLHSNORRNAWII-UHFFFAOYSA-N
XLogP1.48
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide
CID 10015803
3-fluoro-N'-hydroxy-4-methylsulfonylbenzenecarboximidamide
CID 123200565
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
N'-(4-cyanoanilino)-2,2,2-trifluoroethanimidamide
CID 22341577
2,2-difluoro-2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 83236530
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
(1Z)-N-(3-cyano-4-fluorophenyl)-1-methylsulfonylmethanehydrazonoyl chloride
CID 87958570
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]hydrazine
CID 142898814
3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
CID 165459599
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide (CID 88971956) is 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide is CS(=O)(=O)c1ccc(N/N=C(\N)C(F)(F)F)cc1F.
What is the InChIKey of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide?
The InChIKey is WCLHSNORRNAWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O2S/c1-19(17,18)7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16).
What are the key properties of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide?
2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide has a molecular weight of 299.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfonylanilino)ethanimidamide is sourced from PubChem (CID 88971956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).