methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate

C9H5F5INO2 — CID 133100970

IUPACmethyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(I)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F5INO2/c1-18-8(17)3-2-16-7(15)4(6(10)11)5(3)9(12,13)14/h2,6H,1H3
InChIKeyFHUJASMEDSPWQE-UHFFFAOYSA-N
MW381.04 g/mol
LogP3.43
Rot. Bonds2

About methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 133100970) has the molecular formula C9H5F5INO2 and a molecular weight of 381.04 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID133100970
Molecular FormulaC9H5F5INO2
Molecular Weight381.04 g/mol
Exact Mass380.93
IUPAC Namemethyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(I)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F5INO2/c1-18-8(17)3-2-16-7(15)4(6(10)11)5(3)9(12,13)14/h2,6H,1H3
InChIKeyFHUJASMEDSPWQE-UHFFFAOYSA-N
XLogP3.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.04
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
CID 130080326
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747
methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659266
methyl 4-amino-5-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130104324
ethyl 5-(difluoromethyl)-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133098576
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridin-3-amine
CID 130105403
methyl 5-chloro-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 130073412
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134664339
methyl 5-(difluoromethyl)-4-methoxy-6-methylpyridine-3-carboxylate
CID 133099916

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate (CID 133100970) is methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(I)c(C(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FHUJASMEDSPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO2/c1-18-8(17)3-2-16-7(15)4(6(10)11)5(3)9(12,13)14/h2,6H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 381.04 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133100970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).