methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate

C9H9F2IN2O2 — CID 133100847

IUPACmethyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(I)cnc(C(F)F)c1CN
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)6-4(2-13)7(8(10)11)14-3-5(6)12/h3,8H,2,13H2,1H3
InChIKeyRSEUSMKTAYRPGO-UHFFFAOYSA-N
MW342.08 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate

methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate (PubChem CID 133100847) has the molecular formula C9H9F2IN2O2 and a molecular weight of 342.08 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate
PubChem CID133100847
Molecular FormulaC9H9F2IN2O2
Molecular Weight342.08 g/mol
Exact Mass341.97
IUPAC Namemethyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(I)cnc(C(F)F)c1CN
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)6-4(2-13)7(8(10)11)14-3-5(6)12/h3,8H,2,13H2,1H3
InChIKeyRSEUSMKTAYRPGO-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286
ethyl 2-[3-(aminomethyl)-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 133101275
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylic acid
CID 130087556
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
CID 130087629
3-(aminomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylic acid
CID 133102626
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133084611
5-(aminomethyl)-6-(difluoromethyl)-4-methoxypyridine-3-carboxylic acid
CID 133085041
2-[3-(aminomethyl)-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetic acid
CID 133085233
methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104277
[2-(difluoromethyl)-3-fluoro-5-iodo-4-pyridinyl]methanamine
CID 118801498

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate (CID 133100847) is methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate is COC(=O)c1c(I)cnc(C(F)F)c1CN.
What is the InChIKey of methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate?
The InChIKey is RSEUSMKTAYRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2IN2O2/c1-16-9(15)6-4(2-13)7(8(10)11)14-3-5(6)12/h3,8H,2,13H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate?
methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-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 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate is sourced from PubChem (CID 133100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).