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

C15H15F4NO2S — CID 153451782

IUPAC1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
SMILESCSCOc1cc(F)c(C2=CCCC(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C15H15F4NO2S/c1-23-8-22-9-5-10(16)15(11(17)6-9)12-3-2-4-14(21)20(12)7-13(18)19/h3,5-6,13H,2,4,7-8H2,1H3
InChIKeyKOHKRAIFICWQTB-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.89
Rot. Bonds6

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

1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one (PubChem CID 153451782) has the molecular formula C15H15F4NO2S and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
PubChem CID153451782
Molecular FormulaC15H15F4NO2S
Molecular Weight349.35 g/mol
Exact Mass349.08
IUPAC Name1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
SMILESCSCOc1cc(F)c(C2=CCCC(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C15H15F4NO2S/c1-23-8-22-9-5-10(16)15(11(17)6-9)12-3-2-4-14(21)20(12)7-13(18)19/h3,5-6,13H,2,4,7-8H2,1H3
InChIKeyKOHKRAIFICWQTB-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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]-3,4-dihydropyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one (CID 153451782) is 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one is CSCOc1cc(F)c(C2=CCCC(=O)N2CC(F)F)c(F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
The InChIKey is KOHKRAIFICWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO2S/c1-23-8-22-9-5-10(16)15(11(17)6-9)12-3-2-4-14(21)20(12)7-13(18)19/h3,5-6,13H,2,4,7-8H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one has a molecular weight of 349.35 g/mol, XLogP of 3.89, 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]-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).