methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate

C9H6F4INO3 — CID 134669057

IUPACmethyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CF)c(OC(F)(F)F)c1I
InChIInChI=1S/C9H6F4INO3/c1-17-8(16)6-5(14)7(18-9(11,12)13)4(2-10)3-15-6/h3H,2H2,1H3
InChIKeyPUQNRCWJKBSNLL-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.84
Rot. Bonds3

About methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate

methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134669057) has the molecular formula C9H6F4INO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134669057
Molecular FormulaC9H6F4INO3
Molecular Weight379.05 g/mol
Exact Mass378.93
IUPAC Namemethyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CF)c(OC(F)(F)F)c1I
InChIInChI=1S/C9H6F4INO3/c1-17-8(16)6-5(14)7(18-9(11,12)13)4(2-10)3-15-6/h3H,2H2,1H3
InChIKeyPUQNRCWJKBSNLL-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(bromomethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679850
5-(fluoromethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134667317
methyl 5-(aminomethyl)-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 133085417
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681050
methyl 5-amino-3-(aminomethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 133085948
methyl 3-(fluoromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665380
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
methyl 4-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677024
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248

Frequently Asked Questions

What is the IUPAC name of methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate (CID 134669057) is methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1ncc(CF)c(OC(F)(F)F)c1I.
What is the InChIKey of methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is PUQNRCWJKBSNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4INO3/c1-17-8(16)6-5(14)7(18-9(11,12)13)4(2-10)3-15-6/h3H,2H2,1H3.
What are the key properties of methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-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 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).