2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

C15H10BrF2N2O2Y- — CID 162035495

IUPAC2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESN#CCOc1ccc(-c2[c-]ccc(=O)n2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H10BrF2N2O2.Y/c16-12-8-10(22-7-6-19)4-5-11(12)13-2-1-3-15(21)20(13)9-14(17)18;/h1,3-5,8,14H,7,9H2;/q-1;
InChIKeyPMONFMIAWTUSLK-UHFFFAOYSA-N
MW457.06 g/mol
LogP3.24
Rot. Bonds5

About 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (PubChem CID 162035495) has the molecular formula C15H10BrF2N2O2Y- and a molecular weight of 457.06 g/mol. Its IUPAC name is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
PubChem CID162035495
Molecular FormulaC15H10BrF2N2O2Y-
Molecular Weight457.06 g/mol
Exact Mass455.90
IUPAC Name2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESN#CCOc1ccc(-c2[c-]ccc(=O)n2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H10BrF2N2O2.Y/c16-12-8-10(22-7-6-19)4-5-11(12)13-2-1-3-15(21)20(13)9-14(17)18;/h1,3-5,8,14H,7,9H2;/q-1;
InChIKeyPMONFMIAWTUSLK-UHFFFAOYSA-N
XLogP3.24
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450818
2-(4-bromo-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159860968
2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450602
2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160800626
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 148869739
6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
CID 160955775
6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452019
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153451739
2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 159568272
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (CID 162035495) is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is N#CCOc1ccc(-c2[c-]ccc(=O)n2CC(F)F)c(Br)c1.[Y].
What is the InChIKey of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The InChIKey is PMONFMIAWTUSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N2O2.Y/c16-12-8-10(22-7-6-19)4-5-11(12)13-2-1-3-15(21)20(13)9-14(17)18;/h1,3-5,8,14H,7,9H2;/q-1;.
What are the key properties of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium has a molecular weight of 457.06 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 162035495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).