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

C16H14ClF2N2O2Y- — CID 153451739

IUPAC2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESCC1C[C-]=C(c2ccc(OCC#N)cc2Cl)N(CC(F)F)C1=O.[Y]
InChIInChI=1S/C16H14ClF2N2O2.Y/c1-10-2-5-14(21(16(10)22)9-15(18)19)12-4-3-11(8-13(12)17)23-7-6-20;/h3-4,8,10,15H,2,7,9H2,1H3;/q-1;
InChIKeyCRQBIQLCXDGPAJ-UHFFFAOYSA-N
MW428.66 g/mol
LogP3.52
Rot. Bonds5

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

2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (PubChem CID 153451739) has the molecular formula C16H14ClF2N2O2Y- and a molecular weight of 428.66 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
PubChem CID153451739
Molecular FormulaC16H14ClF2N2O2Y-
Molecular Weight428.66 g/mol
Exact Mass427.98
IUPAC Name2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
SMILESCC1C[C-]=C(c2ccc(OCC#N)cc2Cl)N(CC(F)F)C1=O.[Y]
InChIInChI=1S/C16H14ClF2N2O2.Y/c1-10-2-5-14(21(16(10)22)9-15(18)19)12-4-3-11(8-13(12)17)23-7-6-20;/h3-4,8,10,15H,2,7,9H2,1H3;/q-1;
InChIKeyCRQBIQLCXDGPAJ-UHFFFAOYSA-N
XLogP3.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The IUPAC name of 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) is 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is CC1C[C-]=C(c2ccc(OCC#N)cc2Cl)N(CC(F)F)C1=O.[Y].
What is the InChIKey of 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
The InChIKey is CRQBIQLCXDGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N2O2.Y/c1-10-2-5-14(21(16(10)22)9-15(18)19)12-4-3-11(8-13(12)17)23-7-6-20;/h3-4,8,10,15H,2,7,9H2,1H3;/q-1;.
What are the key properties of 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?
2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium has a molecular weight of 428.66 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 153451739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).