methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H8F3IN2O3 — CID 134668714

IUPACmethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)c(CN)c(OC(F)(F)F)n1
InChIInChI=1S/C9H8F3IN2O3/c1-17-8(16)6-2-5(13)4(3-14)7(15-6)18-9(10,11)12/h2H,3,14H2,1H3
InChIKeyXATMNXUYIBPXJH-UHFFFAOYSA-N
MW376.07 g/mol
LogP1.83
Rot. Bonds3

About methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134668714) has the molecular formula C9H8F3IN2O3 and a molecular weight of 376.07 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134668714
Molecular FormulaC9H8F3IN2O3
Molecular Weight376.07 g/mol
Exact Mass375.95
IUPAC Namemethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)c(CN)c(OC(F)(F)F)n1
InChIInChI=1S/C9H8F3IN2O3/c1-17-8(16)6-2-5(13)4(3-14)7(15-6)18-9(10,11)12/h2H,3,14H2,1H3
InChIKeyXATMNXUYIBPXJH-UHFFFAOYSA-N
XLogP1.83
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668130
methyl 5-(fluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669852
ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133086018
methyl 4-iodo-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660206
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
ethyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660433
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
methyl 6-amino-3-(aminomethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 133085924
methyl 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087279
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134668714) is methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(I)c(CN)c(OC(F)(F)F)n1.
What is the InChIKey of methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is XATMNXUYIBPXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN2O3/c1-17-8(16)6-2-5(13)4(3-14)7(15-6)18-9(10,11)12/h2H,3,14H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 376.07 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134668714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).