2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

C15H12BrF2N2O2Y- — CID 153450818

IUPAC2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESN#CCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H12BrF2N2O2.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;/h4-5,8,14H,1,3,7,9H2;/q-1;
InChIKeySREYMQJXNGIWEQ-UHFFFAOYSA-N
MW459.08 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (PubChem CID 153450818) has the molecular formula C15H12BrF2N2O2Y- and a molecular weight of 459.08 g/mol. Its IUPAC name is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
PubChem CID153450818
Molecular FormulaC15H12BrF2N2O2Y-
Molecular Weight459.08 g/mol
Exact Mass457.91
IUPAC Name2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESN#CCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H12BrF2N2O2.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;/h4-5,8,14H,1,3,7,9H2;/q-1;
InChIKeySREYMQJXNGIWEQ-UHFFFAOYSA-N
XLogP3.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.08
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450986
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
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-fluorophenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451775
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
6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451693
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 162035495
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
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
CID 153451370
1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452049
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451935
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450326

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (CID 153450818) is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-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-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-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-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The InChIKey is SREYMQJXNGIWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N2O2.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;/h4-5,8,14H,1,3,7,9H2;/q-1;.
What are the key properties of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium has a molecular weight of 459.08 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 153450818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).