1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

C16H12F3INO2Y- — CID 161154107

IUPAC1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESC=CCOc1cccc(F)c1-c1[c-]cc(I)c(=O)n1CC(F)F.[Y]
InChIInChI=1S/C16H12F3INO2.Y/c1-2-8-23-13-5-3-4-10(17)15(13)12-7-6-11(20)16(22)21(12)9-14(18)19;/h2-6,14H,1,8-9H2;/q-1;
InChIKeyUITLKQFHEDMQIQ-UHFFFAOYSA-N
MW523.08 g/mol
LogP3.89
Rot. Bonds6

About 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (PubChem CID 161154107) has the molecular formula C16H12F3INO2Y- and a molecular weight of 523.08 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
PubChem CID161154107
Molecular FormulaC16H12F3INO2Y-
Molecular Weight523.08 g/mol
Exact Mass522.89
IUPAC Name1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESC=CCOc1cccc(F)c1-c1[c-]cc(I)c(=O)n1CC(F)F.[Y]
InChIInChI=1S/C16H12F3INO2.Y/c1-2-8-23-13-5-3-4-10(17)15(13)12-7-6-11(20)16(22)21(12)9-14(18)19;/h2-6,14H,1,8-9H2;/q-1;
InChIKeyUITLKQFHEDMQIQ-UHFFFAOYSA-N
XLogP3.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (CID 161154107) is 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is C=CCOc1cccc(F)c1-c1[c-]cc(I)c(=O)n1CC(F)F.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is UITLKQFHEDMQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3INO2.Y/c1-2-8-23-13-5-3-4-10(17)15(13)12-7-6-11(20)16(22)21(12)9-14(18)19;/h2-6,14H,1,8-9H2;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 523.08 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)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 161154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).