methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate

C9H5F6NO3 — CID 134676531

IUPACmethyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(F)c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO3/c1-18-8(17)3-2-4(6(10)11)16-7(12)5(3)19-9(13,14)15/h2,6H,1H3
InChIKeyZVFCYGGBTZAZRU-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.84
Rot. Bonds3

About methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate

methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134676531) has the molecular formula C9H5F6NO3 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134676531
Molecular FormulaC9H5F6NO3
Molecular Weight289.13 g/mol
Exact Mass289.02
IUPAC Namemethyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(F)c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO3/c1-18-8(17)3-2-4(6(10)11)16-7(12)5(3)19-9(13,14)15/h2,6H,1H3
InChIKeyZVFCYGGBTZAZRU-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-6-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109771
6-(difluoromethyl)-2-fluoro-3-methoxypyridine-4-carbonyl chloride
CID 133105714
methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133100965
6-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134666314
methyl 3-(difluoromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134679196
methyl 6-(difluoromethyl)-3-hydroxy-2-iodopyridine-4-carboxylate
CID 130082903
4-(difluoromethyl)-2-fluoro-6-methoxy-3-(trifluoromethoxy)pyridine
CID 118801347
methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668204
methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 130070389
methyl 5-chloro-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134676704
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 3-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134677123

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate (CID 134676531) is methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1cc(C(F)F)nc(F)c1OC(F)(F)F.
What is the InChIKey of methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is ZVFCYGGBTZAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3/c1-18-8(17)3-2-4(6(10)11)16-7(12)5(3)19-9(13,14)15/h2,6H,1H3.
What are the key properties of methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 289.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134676531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).