methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

C9H5F5INO3 — CID 134659257

IUPACmethyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)cc(OC(F)(F)F)nc1C(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)5-3(15)2-4(19-9(12,13)14)16-6(5)7(10)11/h2,7H,1H3
InChIKeySJUFOQWQLHVLLC-UHFFFAOYSA-N
MW397.04 g/mol
LogP3.31
Rot. Bonds3

About methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134659257) has the molecular formula C9H5F5INO3 and a molecular weight of 397.04 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134659257
Molecular FormulaC9H5F5INO3
Molecular Weight397.04 g/mol
Exact Mass396.92
IUPAC Namemethyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)cc(OC(F)(F)F)nc1C(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)5-3(15)2-4(19-9(12,13)14)16-6(5)7(10)11/h2,7H,1H3
InChIKeySJUFOQWQLHVLLC-UHFFFAOYSA-N
XLogP3.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
2-(difluoromethyl)-4-methyl-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118803490
ethyl 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484
methyl 2-(difluoromethyl)-6-iodo-4-methylpyridine-3-carboxylate
CID 130086278
methyl 2-(difluoromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660809
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
4-(bromomethyl)-2-(difluoromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine
CID 134668892
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
4-bromo-2-(difluoromethyl)-6-(trifluoromethoxy)pyridin-3-ol
CID 118845193
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
CID 134664214
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 134659257) is methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(I)cc(OC(F)(F)F)nc1C(F)F.
What is the InChIKey of methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is SJUFOQWQLHVLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO3/c1-18-8(17)5-3(15)2-4(19-9(12,13)14)16-6(5)7(10)11/h2,7H,1H3.
What are the key properties of methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 397.04 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134659257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).