2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

C13H8BrF2INOY- — CID 146828941

IUPAC2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2ccc(Br)cc2)n1CC(F)F.[Y]
InChIInChI=1S/C13H8BrF2INO.Y/c14-9-3-1-8(2-4-9)11-6-5-10(17)13(19)18(11)7-12(15)16;/h1-5,12H,7H2;/q-1;
InChIKeySXDVCGYVSSXINA-UHFFFAOYSA-N
MW527.92 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (PubChem CID 146828941) has the molecular formula C13H8BrF2INOY- and a molecular weight of 527.92 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
PubChem CID146828941
Molecular FormulaC13H8BrF2INOY-
Molecular Weight527.92 g/mol
Exact Mass526.79
IUPAC Name2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2ccc(Br)cc2)n1CC(F)F.[Y]
InChIInChI=1S/C13H8BrF2INO.Y/c14-9-3-1-8(2-4-9)11-6-5-10(17)13(19)18(11)7-12(15)16;/h1-5,12H,7H2;/q-1;
InChIKeySXDVCGYVSSXINA-UHFFFAOYSA-N
XLogP3.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (CID 146828941) is 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is O=c1c(I)c[c-]c(-c2ccc(Br)cc2)n1CC(F)F.[Y].
What is the InChIKey of 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is SXDVCGYVSSXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2INO.Y/c14-9-3-1-8(2-4-9)11-6-5-10(17)13(19)18(11)7-12(15)16;/h1-5,12H,7H2;/q-1;.
What are the key properties of 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 527.92 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 146828941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).