1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

C18H15F3NOY- — CID 158178614

IUPAC1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC#CCOc1cccc(F)c1C1=[C-]C=C(C)C(=C)N1CC(F)F.[Y]
InChIInChI=1S/C18H15F3NO.Y/c1-4-10-23-16-7-5-6-14(19)18(16)15-9-8-12(2)13(3)22(15)11-17(20)21;/h1,5-8,17H,3,10-11H2,2H3;/q-1;
InChIKeyJGPJUCDBEZCZTC-UHFFFAOYSA-N
MW407.22 g/mol
LogP4.02
Rot. Bonds5

About 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 158178614) has the molecular formula C18H15F3NOY- and a molecular weight of 407.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID158178614
Molecular FormulaC18H15F3NOY-
Molecular Weight407.22 g/mol
Exact Mass407.02
IUPAC Name1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC#CCOc1cccc(F)c1C1=[C-]C=C(C)C(=C)N1CC(F)F.[Y]
InChIInChI=1S/C18H15F3NO.Y/c1-4-10-23-16-7-5-6-14(19)18(16)15-9-8-12(2)13(3)22(15)11-17(20)21;/h1,5-8,17H,3,10-11H2,2H3;/q-1;
InChIKeyJGPJUCDBEZCZTC-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160713949
1-(2,2-difluoroethyl)-2-(2-fluorophenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159111274
5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159978978
1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-6-methylidenepyridine
CID 158087152
1-ethyl-2-(2-fluoro-4-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160771850
2-(4-chloro-2-fluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159756936
2-(2,6-difluorophenyl)-1,5-dimethyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161041574
2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 149006664
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-ethyl-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159431424
2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158732629
2-(2-chlorophenyl)-1-ethyl-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158335213
1-ethyl-6-(2-fluoro-6-methoxyphenyl)-3-methyl-2-methylidenepyridine
CID 161445817

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (CID 158178614) is 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is C#CCOc1cccc(F)c1C1=[C-]C=C(C)C(=C)N1CC(F)F.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is JGPJUCDBEZCZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3NO.Y/c1-4-10-23-16-7-5-6-14(19)18(16)15-9-8-12(2)13(3)22(15)11-17(20)21;/h1,5-8,17H,3,10-11H2,2H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 407.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 158178614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).