methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate

C9H7ClF2INO2 — CID 130087629

IUPACmethyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(I)c1CCl
InChIInChI=1S/C9H7ClF2INO2/c1-16-9(15)5-3-14-7(8(11)12)6(13)4(5)2-10/h3,8H,2H2,1H3
InChIKeyZSXYLFMSWQKPCK-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.15
Rot. Bonds3

About methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate

methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate (PubChem CID 130087629) has the molecular formula C9H7ClF2INO2 and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
PubChem CID130087629
Molecular FormulaC9H7ClF2INO2
Molecular Weight361.51 g/mol
Exact Mass360.92
IUPAC Namemethyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(I)c1CCl
InChIInChI=1S/C9H7ClF2INO2/c1-16-9(15)5-3-14-7(8(11)12)6(13)4(5)2-10/h3,8H,2H2,1H3
InChIKeyZSXYLFMSWQKPCK-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 133099542
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227
4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridin-3-ol
CID 130082698
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626
methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate
CID 133100847
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430
methyl 5-amino-6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130104300
6-(difluoromethyl)-5-iodo-4-methoxypyridine-3-carboxamide
CID 118854435
4-(chloromethyl)-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylic acid
CID 130085250

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate (CID 130087629) is methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate is COC(=O)c1cnc(C(F)F)c(I)c1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate?
The InChIKey is ZSXYLFMSWQKPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2INO2/c1-16-9(15)5-3-14-7(8(11)12)6(13)4(5)2-10/h3,8H,2H2,1H3.
What are the key properties of methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate?
methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 130087629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).