methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate

C9H9F2IN2O2 — CID 133100242

IUPACmethyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(CN)c(C(F)F)nc1I
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)5-2-4(3-13)6(7(10)11)14-8(5)12/h2,7H,3,13H2,1H3
InChIKeyAVGKNPNWWVGXPT-UHFFFAOYSA-N
MW342.08 g/mol
LogP1.87
Rot. Bonds3

About methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate

methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate (PubChem CID 133100242) has the molecular formula C9H9F2IN2O2 and a molecular weight of 342.08 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
PubChem CID133100242
Molecular FormulaC9H9F2IN2O2
Molecular Weight342.08 g/mol
Exact Mass341.97
IUPAC Namemethyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(CN)c(C(F)F)nc1I
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)5-2-4(3-13)6(7(10)11)14-8(5)12/h2,7H,3,13H2,1H3
InChIKeyAVGKNPNWWVGXPT-UHFFFAOYSA-N
XLogP1.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101263
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100237
methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 134675061
methyl 5-(aminomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683021
methyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085156
methyl 6-(aminomethyl)-2-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 133098701
ethyl 6-(difluoromethyl)-5-fluoro-2-iodopyridine-3-carboxylate
CID 133106006
[2-(difluoromethyl)-5,6-diiodo-3-pyridinyl]methanamine
CID 130100564
methyl 6-amino-4-(aminomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134671535
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 134675417
[6-(difluoromethyl)-2-iodo-5-methoxy-3-pyridinyl]methanamine
CID 130085543

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate (CID 133100242) is methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate is COC(=O)c1cc(CN)c(C(F)F)nc1I.
What is the InChIKey of methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate?
The InChIKey is AVGKNPNWWVGXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2IN2O2/c1-16-9(15)5-2-4(3-13)6(7(10)11)14-8(5)12/h2,7H,3,13H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate?
methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate has a molecular weight of 342.08 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate is sourced from PubChem (CID 133100242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).