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

C9H5F5INO3 — CID 134661548

IUPACmethyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)4-5(19-9(12,13)14)3(6(10)11)2-16-7(4)15/h2,6H,1H3
InChIKeyUAUIODOUBYTQHD-UHFFFAOYSA-N
MW397.04 g/mol
LogP3.31
Rot. Bonds3

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

methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134661548) has the molecular formula C9H5F5INO3 and a molecular weight of 397.04 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134661548
Molecular FormulaC9H5F5INO3
Molecular Weight397.04 g/mol
Exact Mass396.92
IUPAC Namemethyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5F5INO3/c1-18-8(17)4-5(19-9(12,13)14)3(6(10)11)2-16-7(4)15/h2,6H,1H3
InChIKeyUAUIODOUBYTQHD-UHFFFAOYSA-N
XLogP3.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 53.31
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'}

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Related Compounds

methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378
methyl 2-iodo-4-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679080
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 2-(difluoromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660809
[5-(difluoromethyl)-4-iodo-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134670100
methyl 5-chloro-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 130073412
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 2-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659257
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
5-(difluoromethyl)-4-iodo-2-methyl-3-(trifluoromethoxy)pyridine
CID 130112860

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134661548) is methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(I)ncc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is UAUIODOUBYTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO3/c1-18-8(17)4-5(19-9(12,13)14)3(6(10)11)2-16-7(4)15/h2,6H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 397.04 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).