methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate

C8H5F4NO2 — CID 134664214

IUPACmethyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(F)cc(F)nc1C(F)F
InChIInChI=1S/C8H5F4NO2/c1-15-8(14)5-3(9)2-4(10)13-6(5)7(11)12/h2,7H,1H3
InChIKeyQXLBVDYKQRAICI-UHFFFAOYSA-N
MW223.12 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate

methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate (PubChem CID 134664214) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
PubChem CID134664214
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(F)cc(F)nc1C(F)F
InChIInChI=1S/C8H5F4NO2/c1-15-8(14)5-3(9)2-4(10)13-6(5)7(11)12/h2,7H,1H3
InChIKeyQXLBVDYKQRAICI-UHFFFAOYSA-N
XLogP2.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130072026
methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134664321
methyl 2-(difluoromethyl)-6-iodo-4-methylpyridine-3-carboxylate
CID 130086278
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 3-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-4-carboxylate
CID 130082005
ethyl 2-(difluoromethyl)-6-fluoro-4-methylpyridine-3-carboxylate
CID 133104874
methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
methyl 2-(difluoromethyl)-5-fluoro-3-methylpyridine-4-carboxylate
CID 133105275
methyl 6-amino-4-(aminomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134671535
methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 134675417
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate (CID 134664214) is methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate is COC(=O)c1c(F)cc(F)nc1C(F)F.
What is the InChIKey of methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate?
The InChIKey is QXLBVDYKQRAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c1-15-8(14)5-3(9)2-4(10)13-6(5)7(11)12/h2,7H,1H3.
What are the key properties of methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate has a molecular weight of 223.12 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate is sourced from PubChem (CID 134664214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).