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

C9H8ClF2NO2 — CID 130074412

IUPACmethyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(C)c1C(F)F
InChIInChI=1S/C9H8ClF2NO2/c1-4-3-13-7(10)6(9(14)15-2)5(4)8(11)12/h3,8H,1-2H3
InChIKeyQSHNJSLVVDYRHG-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.77
Rot. Bonds2

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

methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate (PubChem CID 130074412) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
PubChem CID130074412
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Namemethyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(C)c1C(F)F
InChIInChI=1S/C9H8ClF2NO2/c1-4-3-13-7(10)6(9(14)15-2)5(4)8(11)12/h3,8H,1-2H3
InChIKeyQSHNJSLVVDYRHG-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.77
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 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
CID 134685177
methyl 3-amino-2-chloro-5-methylpyridine-4-carboxylate;hydrochloride
CID 130229255
methyl 5-chloro-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 130073412
methyl 4-(difluoromethyl)-5-hydroxy-2-methylpyridine-3-carboxylate
CID 130084011
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042722
methyl 2-amino-5-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 130106593
methyl 2-amino-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130106595
methyl 2-(difluoromethyl)-5-fluoro-3-methylpyridine-4-carboxylate
CID 133105275
methyl 4-(difluoromethyl)-2,5-dimethoxypyridine-3-carboxylate
CID 134684678
methyl 3-chloro-2-methoxy-5-methylpyridine-4-carboxylate
CID 178117640
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118994788

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate (CID 130074412) is methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate is COC(=O)c1c(Cl)ncc(C)c1C(F)F.
What is the InChIKey of methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate?
The InChIKey is QSHNJSLVVDYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-4-3-13-7(10)6(9(14)15-2)5(4)8(11)12/h3,8H,1-2H3.
What are the key properties of methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate?
methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate has a molecular weight of 235.62 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(difluoromethyl)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 130074412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).