methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate

C9H8F4N2O4S — CID 167859676

IUPACmethyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H8F4N2O4S/c1-19-8(16)5-3-14-7(10)2-6(5)15-20(17,18)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15)
InChIKeyZBWNYMRUDJQJJA-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.31
Rot. Bonds4

About methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate

methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate (PubChem CID 167859676) has the molecular formula C9H8F4N2O4S and a molecular weight of 316.23 g/mol. Its IUPAC name is methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate
PubChem CID167859676
Molecular FormulaC9H8F4N2O4S
Molecular Weight316.23 g/mol
Exact Mass316.01
IUPAC Namemethyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H8F4N2O4S/c1-19-8(16)5-3-14-7(10)2-6(5)15-20(17,18)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15)
InChIKeyZBWNYMRUDJQJJA-UHFFFAOYSA-N
XLogP1.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 88558706
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dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
CID 43654285
3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
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ethyl 2-[2-methyl-8-(2,2,2-trifluoroethylsulfonylamino)quinolin-6-yl]oxyacetate
CID 101112870
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
CID 22832003
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945
methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate (CID 167859676) is methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate is COC(=O)c1cnc(F)cc1NS(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate?
The InChIKey is ZBWNYMRUDJQJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O4S/c1-19-8(16)5-3-14-7(10)2-6(5)15-20(17,18)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate?
methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate has a molecular weight of 316.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)pyridine-3-carboxylate is sourced from PubChem (CID 167859676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).