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

C13H9BrClF2INOY- — CID 153450784

IUPAC6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESO=C1C(I)C[C-]=C(c2ccc(Cl)cc2Br)N1CC(F)F.[Y]
InChIInChI=1S/C13H9BrClF2INO.Y/c14-9-5-7(15)1-2-8(9)11-4-3-10(18)13(20)19(11)6-12(16)17;/h1-2,5,10,12H,3,6H2;/q-1;
InChIKeyOASQJOZDIARFFT-UHFFFAOYSA-N
MW564.38 g/mol
LogP4.55
Rot. Bonds3

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

6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450784) has the molecular formula C13H9BrClF2INOY- and a molecular weight of 564.38 g/mol. Its IUPAC name is 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450784
Molecular FormulaC13H9BrClF2INOY-
Molecular Weight564.38 g/mol
Exact Mass562.76
IUPAC Name6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESO=C1C(I)C[C-]=C(c2ccc(Cl)cc2Br)N1CC(F)F.[Y]
InChIInChI=1S/C13H9BrClF2INO.Y/c14-9-5-7(15)1-2-8(9)11-4-3-10(18)13(20)19(11)6-12(16)17;/h1-2,5,10,12H,3,6H2;/q-1;
InChIKeyOASQJOZDIARFFT-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450784) is 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is O=C1C(I)C[C-]=C(c2ccc(Cl)cc2Br)N1CC(F)F.[Y].
What is the InChIKey of 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is OASQJOZDIARFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2INO.Y/c14-9-5-7(15)1-2-8(9)11-4-3-10(18)13(20)19(11)6-12(16)17;/h1-2,5,10,12H,3,6H2;/q-1;.
What are the key properties of 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 564.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).