methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate

C8H5F3INO2 — CID 131297984

IUPACmethyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(I)c(C(F)(F)F)n1
InChIInChI=1S/C8H5F3INO2/c1-15-7(14)5-3-2-4(12)6(13-5)8(9,10)11/h2-3H,1H3
InChIKeySAIKNGJETOFCAP-UHFFFAOYSA-N
MW331.03 g/mol
LogP2.49
Rot. Bonds1

About methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 131297984) has the molecular formula C8H5F3INO2 and a molecular weight of 331.03 g/mol. Its IUPAC name is methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID131297984
Molecular FormulaC8H5F3INO2
Molecular Weight331.03 g/mol
Exact Mass330.93
IUPAC Namemethyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(I)c(C(F)(F)F)n1
InChIInChI=1S/C8H5F3INO2/c1-15-7(14)5-3-2-4(12)6(13-5)8(9,10)11/h2-3H,1H3
InChIKeySAIKNGJETOFCAP-UHFFFAOYSA-N
XLogP2.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 130851869
methyl 5-amino-6-iodopyridine-2-carboxylate
CID 53485922
methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 164543105
methyl 5-fluoro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 130063891
ethyl 5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096834
methyl 6-chloro-8-iodoquinoline-2-carboxylate
CID 107629381
methyl 1-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-3-carboxylate
CID 135043295
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 67072130
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate (CID 131297984) is methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ccc(I)c(C(F)(F)F)n1.
What is the InChIKey of methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is SAIKNGJETOFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO2/c1-15-7(14)5-3-2-4(12)6(13-5)8(9,10)11/h2-3H,1H3.
What are the key properties of methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 331.03 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 131297984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).