methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate

C9H6F4INO3 — CID 134661648

IUPACmethyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(CF)nc1I
InChIInChI=1S/C9H6F4INO3/c1-17-8(16)4-2-6(18-9(11,12)13)5(3-10)15-7(4)14/h2H,3H2,1H3
InChIKeyMVYQAZFUDDDFJV-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.84
Rot. Bonds3

About methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134661648) has the molecular formula C9H6F4INO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134661648
Molecular FormulaC9H6F4INO3
Molecular Weight379.05 g/mol
Exact Mass378.93
IUPAC Namemethyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(CF)nc1I
InChIInChI=1S/C9H6F4INO3/c1-17-8(16)4-2-6(18-9(11,12)13)5(3-10)15-7(4)14/h2H,3H2,1H3
InChIKeyMVYQAZFUDDDFJV-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-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

methyl 2-(fluoromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677011
methyl 2-iodo-5-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665755
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826840
methyl 6-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134680790
methyl 2-[2-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665564
ethyl 6-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681708
[5-(fluoromethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134660139
methyl 6-iodo-5-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665753
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793

Frequently Asked Questions

What is the IUPAC name of methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate (CID 134661648) is methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cc(OC(F)(F)F)c(CF)nc1I.
What is the InChIKey of methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is MVYQAZFUDDDFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4INO3/c1-17-8(16)4-2-6(18-9(11,12)13)5(3-10)15-7(4)14/h2H,3H2,1H3.
What are the key properties of methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 379.05 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134661648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).