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

C9H5F5INO3 — CID 134659266

IUPACmethyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OC(F)(F)F)c(I)c1C(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)3-2-16-7(19-9(12,13)14)5(15)4(3)6(10)11/h2,6H,1H3
InChIKeyACSYJHVOPFBIQY-UHFFFAOYSA-N
MW397.04 g/mol
LogP3.31
Rot. Bonds3

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

methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134659266) has the molecular formula C9H5F5INO3 and a molecular weight of 397.04 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134659266
Molecular FormulaC9H5F5INO3
Molecular Weight397.04 g/mol
Exact Mass396.92
IUPAC Namemethyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OC(F)(F)F)c(I)c1C(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)3-2-16-7(19-9(12,13)14)5(15)4(3)6(10)11/h2,6H,1H3
InChIKeyACSYJHVOPFBIQY-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 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133100970
methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
CID 130080326
4-(difluoromethyl)-5-iodo-6-methoxypyridine-3-carboxamide
CID 118846499
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 3-(difluoromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134679196
5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134667776
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175
methyl 5-iodo-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659054

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 134659266) is methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cnc(OC(F)(F)F)c(I)c1C(F)F.
What is the InChIKey of methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is ACSYJHVOPFBIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO3/c1-18-8(17)3-2-16-7(19-9(12,13)14)5(15)4(3)6(10)11/h2,6H,1H3.
What are the key properties of methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 4-(difluoromethyl)-5-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 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134659266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).