1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

C18H17F3NOY- — CID 158191537

IUPAC1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=CCOc1ccc(C2=[C-]C=C(C)C(=C)N2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C18H17F3NO.Y/c1-4-9-23-14-6-7-15(16(19)10-14)17-8-5-12(2)13(3)22(17)11-18(20)21;/h4-7,10,18H,1,3,9,11H2,2H3;/q-1;
InChIKeyXOUOCOMPCMJKAY-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.57
Rot. Bonds6

About 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 158191537) has the molecular formula C18H17F3NOY- and a molecular weight of 409.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID158191537
Molecular FormulaC18H17F3NOY-
Molecular Weight409.24 g/mol
Exact Mass409.03
IUPAC Name1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=CCOc1ccc(C2=[C-]C=C(C)C(=C)N2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C18H17F3NO.Y/c1-4-9-23-14-6-7-15(16(19)10-14)17-8-5-12(2)13(3)22(17)11-18(20)21;/h4-7,10,18H,1,3,9,11H2,2H3;/q-1;
InChIKeyXOUOCOMPCMJKAY-UHFFFAOYSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159756936
1-(2,2-difluoroethyl)-2-(2-fluorophenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159111274
1-ethyl-2-(2-fluoro-4-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160771850
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
5-chloro-2-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 157452947
1-ethyl-6-(2-fluoro-4-prop-2-enoxyphenyl)-3-methyl-2-methylidenepyridine
CID 159262861
1-(2,2-difluoroethyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160689185
1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
CID 158178771
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-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160713949
1-(2,2-difluoroethyl)-2-(2-fluoro-4-methoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159145703
5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162077228

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (CID 158191537) is 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is C=CCOc1ccc(C2=[C-]C=C(C)C(=C)N2CC(F)F)c(F)c1.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is XOUOCOMPCMJKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3NO.Y/c1-4-9-23-14-6-7-15(16(19)10-14)17-8-5-12(2)13(3)22(17)11-18(20)21;/h4-7,10,18H,1,3,9,11H2,2H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 409.24 g/mol, XLogP of 4.57, 6 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-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 158191537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).