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

C9H5F5INO2 — CID 133100965

IUPACmethyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(C(F)(F)F)c1I
InChIInChI=1S/C9H5F5INO2/c1-18-8(17)3-2-4(7(10)11)16-6(5(3)15)9(12,13)14/h2,7H,1H3
InChIKeyIHQYBZWOFBXHNM-UHFFFAOYSA-N
MW381.04 g/mol
LogP3.43
Rot. Bonds2

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

methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 133100965) has the molecular formula C9H5F5INO2 and a molecular weight of 381.04 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID133100965
Molecular FormulaC9H5F5INO2
Molecular Weight381.04 g/mol
Exact Mass380.93
IUPAC Namemethyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(C(F)(F)F)c1I
InChIInChI=1S/C9H5F5INO2/c1-18-8(17)3-2-4(7(10)11)16-6(5(3)15)9(12,13)14/h2,7H,1H3
InChIKeyIHQYBZWOFBXHNM-UHFFFAOYSA-N
XLogP3.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.04
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(difluoromethyl)-3-hydroxy-2-iodopyridine-4-carboxylate
CID 130082903
methyl 6-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676531
methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate
CID 134664181
methyl 2-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133102502
methyl 2-bromo-6-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109771
methyl 5-amino-6-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134684977
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
methyl 6-(difluoromethyl)-3-iodo-4-methoxypyridine-2-carboxylate
CID 133102179
methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 130070389
[6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)-4-pyridinyl]methanamine
CID 130086829
methyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133106205
methyl 4-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133084570

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate (CID 133100965) is methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(C(F)F)nc(C(F)(F)F)c1I.
What is the InChIKey of methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is IHQYBZWOFBXHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO2/c1-18-8(17)3-2-4(7(10)11)16-6(5(3)15)9(12,13)14/h2,7H,1H3.
What are the key properties of methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate?
methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 381.04 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 133100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).