methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate

C9H6ClF3INO3 — CID 134667015

IUPACmethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c1-17-8(16)4-3-15-5(2-10)6(14)7(4)18-9(11,12)13/h3H,2H2,1H3
InChIKeyIOYFYTZZCXAGIB-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.11
Rot. Bonds3

About methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134667015) has the molecular formula C9H6ClF3INO3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134667015
Molecular FormulaC9H6ClF3INO3
Molecular Weight395.50 g/mol
Exact Mass394.90
IUPAC Namemethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c1-17-8(16)4-3-15-5(2-10)6(14)7(4)18-9(11,12)13/h3H,2H2,1H3
InChIKeyIOYFYTZZCXAGIB-UHFFFAOYSA-N
XLogP3.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679388
methyl 5-iodo-6-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666780
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118832738
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024
methyl 6-methoxy-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134663841

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134667015) is methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F.
What is the InChIKey of methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is IOYFYTZZCXAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3INO3/c1-17-8(16)4-3-15-5(2-10)6(14)7(4)18-9(11,12)13/h3H,2H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134667015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).