5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium

C16H11BrF4NO2Y- — CID 158796468

IUPAC5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium
SMILESC=CCOc1cc(F)c(-c2[c-]cc(Br)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H11BrF4NO2.Y/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21;/h2-3,6-7,14H,1,5,8H2;/q-1;
InChIKeyVUQMJYYTBVRNCU-UHFFFAOYSA-N
MW494.07 g/mol
LogP4.18
Rot. Bonds6

About 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium

5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium (PubChem CID 158796468) has the molecular formula C16H11BrF4NO2Y- and a molecular weight of 494.07 g/mol. Its IUPAC name is 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium
PubChem CID158796468
Molecular FormulaC16H11BrF4NO2Y-
Molecular Weight494.07 g/mol
Exact Mass492.90
IUPAC Name5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium
SMILESC=CCOc1cc(F)c(-c2[c-]cc(Br)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C16H11BrF4NO2.Y/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21;/h2-3,6-7,14H,1,5,8H2;/q-1;
InChIKeyVUQMJYYTBVRNCU-UHFFFAOYSA-N
XLogP4.18
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.07
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium (CID 158796468) is 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium is C=CCOc1cc(F)c(-c2[c-]cc(Br)c(=O)n2CC(F)F)c(F)c1.[Y].
What is the InChIKey of 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is VUQMJYYTBVRNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF4NO2.Y/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21;/h2-3,6-7,14H,1,5,8H2;/q-1;.
What are the key properties of 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium?
5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 494.07 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-prop-2-enoxyphenyl)-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 158796468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).