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

C9H7ClF3NO2 — CID 130082369

IUPACmethyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)c(C(F)F)c1CCl
InChIInChI=1S/C9H7ClF3NO2/c1-16-9(15)7-4(2-10)6(8(12)13)5(11)3-14-7/h3,8H,2H2,1H3
InChIKeyVJGCPMBGKVPVCJ-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.68
Rot. Bonds3

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

methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate (PubChem CID 130082369) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
PubChem CID130082369
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Namemethyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)c(C(F)F)c1CCl
InChIInChI=1S/C9H7ClF3NO2/c1-16-9(15)7-4(2-10)6(8(12)13)5(11)3-14-7/h3,8H,2H2,1H3
InChIKeyVJGCPMBGKVPVCJ-UHFFFAOYSA-N
XLogP2.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.68
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 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104277
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
methyl 4-(difluoromethyl)-5-fluoro-2-methoxypyridine-3-carboxylate
CID 133105528
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
2-bromo-3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine
CID 119025086
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104193
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133103914
methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 4-(difluoromethyl)-3-hydroxy-5-methoxypyridine-2-carboxylate
CID 133103469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate (CID 130082369) is methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate is COC(=O)c1ncc(F)c(C(F)F)c1CCl.
What is the InChIKey of methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is VJGCPMBGKVPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-9(15)7-4(2-10)6(8(12)13)5(11)3-14-7/h3,8H,2H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 253.61 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 130082369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).