methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate

C8H7F4NO4S — CID 162418880

IUPACmethyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)C(F)(F)F)C=C(F)C1
InChIInChI=1S/C8H7F4NO4S/c1-17-7(14)5-2-6(9)4-13(3-5)18(15,16)8(10,11)12/h3-4H,2H2,1H3
InChIKeyVDOVSPXBUZUGJR-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.41
Rot. Bonds2

About methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate

methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate (PubChem CID 162418880) has the molecular formula C8H7F4NO4S and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate
PubChem CID162418880
Molecular FormulaC8H7F4NO4S
Molecular Weight289.21 g/mol
Exact Mass289.00
IUPAC Namemethyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)C(F)(F)F)C=C(F)C1
InChIInChI=1S/C8H7F4NO4S/c1-17-7(14)5-2-6(9)4-13(3-5)18(15,16)8(10,11)12/h3-4H,2H2,1H3
InChIKeyVDOVSPXBUZUGJR-UHFFFAOYSA-N
XLogP1.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate (CID 162418880) is methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(S(=O)(=O)C(F)(F)F)C=C(F)C1.
What is the InChIKey of methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate?
The InChIKey is VDOVSPXBUZUGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO4S/c1-17-7(14)5-2-6(9)4-13(3-5)18(15,16)8(10,11)12/h3-4H,2H2,1H3.
What are the key properties of methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate?
methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate has a molecular weight of 289.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 162418880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).