methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate

C9H6ClF3INO3 — CID 134660298

IUPACmethyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(I)cnc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c1-17-8(16)6-4(14)3-15-5(2-10)7(6)18-9(11,12)13/h3H,2H2,1H3
InChIKeyUOQUTUUJIYDPPQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate

methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134660298) has the molecular formula C9H6ClF3INO3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134660298
Molecular FormulaC9H6ClF3INO3
Molecular Weight395.50 g/mol
Exact Mass394.90
IUPAC Namemethyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(I)cnc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c1-17-8(16)6-4(14)3-15-5(2-10)7(6)18-9(11,12)13/h3H,2H2,1H3
InChIKeyUOQUTUUJIYDPPQ-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

methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024
methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
methyl 2-[2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668336
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134671232
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate (CID 134660298) is methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1c(I)cnc(CCl)c1OC(F)(F)F.
What is the InChIKey of methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is UOQUTUUJIYDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3INO3/c1-17-8(16)6-4(14)3-15-5(2-10)7(6)18-9(11,12)13/h3H,2H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-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 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134660298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).