2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium

C14H11BrF2NOY- — CID 159860968

IUPAC2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
SMILESCc1cc(Br)ccc1-c1[c-]ccc(=O)n1CC(F)F.[Y]
InChIInChI=1S/C14H11BrF2NO.Y/c1-9-7-10(15)5-6-11(9)12-3-2-4-14(19)18(12)8-13(16)17;/h2,4-7,13H,8H2,1H3;/q-1;
InChIKeyGRSOJDGKTIMJMW-UHFFFAOYSA-N
MW416.05 g/mol
LogP3.65
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium

2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium (PubChem CID 159860968) has the molecular formula C14H11BrF2NOY- and a molecular weight of 416.05 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
PubChem CID159860968
Molecular FormulaC14H11BrF2NOY-
Molecular Weight416.05 g/mol
Exact Mass414.91
IUPAC Name2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
SMILESCc1cc(Br)ccc1-c1[c-]ccc(=O)n1CC(F)F.[Y]
InChIInChI=1S/C14H11BrF2NO.Y/c1-9-7-10(15)5-6-11(9)12-3-2-4-14(19)18(12)8-13(16)17;/h2,4-7,13H,8H2,1H3;/q-1;
InChIKeyGRSOJDGKTIMJMW-UHFFFAOYSA-N
XLogP3.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.05
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium (CID 159860968) is 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium is Cc1cc(Br)ccc1-c1[c-]ccc(=O)n1CC(F)F.[Y].
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is GRSOJDGKTIMJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2NO.Y/c1-9-7-10(15)5-6-11(9)12-3-2-4-14(19)18(12)8-13(16)17;/h2,4-7,13H,8H2,1H3;/q-1;.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium?
2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 416.05 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 159860968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).