1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

C16H15F3NO2Y- — CID 158969829

IUPAC1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H15F3NO2.Y/c1-3-22-11-5-6-12(13(17)8-11)14-7-4-10(2)16(21)20(14)9-15(18)19;/h4-6,8,15H,3,9H2,1-2H3;/q-1;
InChIKeyUPYLBYDFFRWJAV-UHFFFAOYSA-N
MW399.20 g/mol
LogP3.42
Rot. Bonds5

About 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 158969829) has the molecular formula C16H15F3NO2Y- and a molecular weight of 399.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID158969829
Molecular FormulaC16H15F3NO2Y-
Molecular Weight399.20 g/mol
Exact Mass399.01
IUPAC Name1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H15F3NO2.Y/c1-3-22-11-5-6-12(13(17)8-11)14-7-4-10(2)16(21)20(14)9-15(18)19;/h4-6,8,15H,3,9H2,1-2H3;/q-1;
InChIKeyUPYLBYDFFRWJAV-UHFFFAOYSA-N
XLogP3.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160800626
2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 146788159
5-chloro-2-(4-chloro-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159462140
2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159983160
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-fluorophenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451775
3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
6-(4-ethoxy-2-fluorophenyl)-1-ethyl-3-iodopyridin-2-one
CID 159941555
5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158259101
2-[2-fluoro-4-(methoxymethoxy)phenyl]-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158034417
5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium
CID 158796468
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
1-ethyl-2-[4-(methoxymethoxy)phenyl]-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 148790144

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (CID 158969829) is 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is CCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is UPYLBYDFFRWJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3NO2.Y/c1-3-22-11-5-6-12(13(17)8-11)14-7-4-10(2)16(21)20(14)9-15(18)19;/h4-6,8,15H,3,9H2,1-2H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 399.20 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 158969829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).