1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one

C15H14F4INO2S — CID 153450535

IUPAC1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
SMILESCSCOc1cc(F)c(C2=CCC(I)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C15H14F4INO2S/c1-24-7-23-8-4-9(16)14(10(17)5-8)12-3-2-11(20)15(22)21(12)6-13(18)19/h3-5,11,13H,2,6-7H2,1H3
InChIKeyJQMCJEAFQSNQSF-UHFFFAOYSA-N
MW475.25 g/mol
LogP4.31
Rot. Bonds6

About 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one

1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one (PubChem CID 153450535) has the molecular formula C15H14F4INO2S and a molecular weight of 475.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
PubChem CID153450535
Molecular FormulaC15H14F4INO2S
Molecular Weight475.25 g/mol
Exact Mass474.97
IUPAC Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
SMILESCSCOc1cc(F)c(C2=CCC(I)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C15H14F4INO2S/c1-24-7-23-8-4-9(16)14(10(17)5-8)12-3-2-11(20)15(22)21(12)6-13(18)19/h3-5,11,13H,2,6-7H2,1H3
InChIKeyJQMCJEAFQSNQSF-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one (CID 153450535) is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one is CSCOc1cc(F)c(C2=CCC(I)C(=O)N2CC(F)F)c(F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one?
The InChIKey is JQMCJEAFQSNQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4INO2S/c1-24-7-23-8-4-9(16)14(10(17)5-8)12-3-2-11(20)15(22)21(12)6-13(18)19/h3-5,11,13H,2,6-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one?
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one has a molecular weight of 475.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153450535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).