methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate

C8H5ClF3NO2 — CID 134685177

IUPACmethyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)cnc(F)c1C(F)F
InChIInChI=1S/C8H5ClF3NO2/c1-15-8(14)4-3(9)2-13-7(12)5(4)6(10)11/h2,6H,1H3
InChIKeyWKTAFXYATBDMAJ-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.60
Rot. Bonds2

About methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate

methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate (PubChem CID 134685177) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
PubChem CID134685177
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Namemethyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)cnc(F)c1C(F)F
InChIInChI=1S/C8H5ClF3NO2/c1-15-8(14)4-3(9)2-13-7(12)5(4)6(10)11/h2,6H,1H3
InChIKeyWKTAFXYATBDMAJ-UHFFFAOYSA-N
XLogP2.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.60
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

5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxamide
CID 130072218
methyl 5-chloro-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 130073412
3-(difluoromethyl)-2-fluoro-5-methoxypyridine-4-carbonyl chloride
CID 133105178
methyl 4-(difluoromethyl)-5-fluoro-2-methoxypyridine-3-carboxylate
CID 133105528
methyl 4-amino-5-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130104324
methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 130074412
methyl 2-bromo-5-chloro-3-(dimethoxymethyl)pyridine-4-carboxylate
CID 170992761
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
ethyl 5-chloro-3-(difluoromethyl)-2-methoxypyridine-4-carboxylate
CID 134674440
5-chloro-3-(difluoromethyl)-2-fluoro-4-iodopyridine
CID 130071565
4-chloro-5-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118839306
methyl 4-(difluoromethyl)-5-hydroxy-2-methylpyridine-3-carboxylate
CID 130084011

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The IUPAC name of methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate (CID 134685177) is methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate is COC(=O)c1c(Cl)cnc(F)c1C(F)F.
What is the InChIKey of methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The InChIKey is WKTAFXYATBDMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-15-8(14)4-3(9)2-13-7(12)5(4)6(10)11/h2,6H,1H3.
What are the key properties of methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate has a molecular weight of 239.58 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate is sourced from PubChem (CID 134685177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).