methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

C9H8ClF2NO2 — CID 134664019

IUPACmethyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CCl)c(C(F)F)c1
InChIInChI=1S/C9H8ClF2NO2/c1-15-9(14)5-2-6(8(11)12)7(3-10)13-4-5/h2,4,8H,3H2,1H3
InChIKeyMBBMHJRPTUTNCI-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.54
Rot. Bonds3

About methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134664019) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134664019
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Namemethyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CCl)c(C(F)F)c1
InChIInChI=1S/C9H8ClF2NO2/c1-15-9(14)5-2-6(8(11)12)7(3-10)13-4-5/h2,4,8H,3H2,1H3
InChIKeyMBBMHJRPTUTNCI-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118838293
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008
methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133106381
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate
CID 155921153
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668977
methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130090206
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (CID 134664019) is methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(CCl)c(C(F)F)c1.
What is the InChIKey of methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is MBBMHJRPTUTNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-15-9(14)5-2-6(8(11)12)7(3-10)13-4-5/h2,4,8H,3H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 235.62 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134664019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).