methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate

C9H8ClF2NO2 — CID 134683469

IUPACmethyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ccnc1CCl
InChIInChI=1S/C9H8ClF2NO2/c1-15-9(14)7-5(8(11)12)2-3-13-6(7)4-10/h2-3,8H,4H2,1H3
InChIKeyVLPBRMPNYBFRTP-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.54
Rot. Bonds3

About methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate

methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134683469) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134683469
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Namemethyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ccnc1CCl
InChIInChI=1S/C9H8ClF2NO2/c1-15-9(14)7-5(8(11)12)2-3-13-6(7)4-10/h2-3,8H,4H2,1H3
InChIKeyVLPBRMPNYBFRTP-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

methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 4-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 130096872
methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133106381
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
CID 167472553
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668977
methyl 6-(difluoromethyl)-2,3-difluorobenzoate
CID 134648361
ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate (CID 134683469) is methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)ccnc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is VLPBRMPNYBFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-15-9(14)7-5(8(11)12)2-3-13-6(7)4-10/h2-3,8H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate?
methyl 2-(chloromethyl)-4-(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 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134683469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).