3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C16H17BrF2NO2SY- — CID 153451132

IUPAC3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C16H17BrF2NO2S.Y/c1-10-7-11(22-9-23-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19;/h3-4,7,13,15H,5,8-9H2,1-2H3;/q-1;
InChIKeyHXJJETIOHMSQPD-UHFFFAOYSA-N
MW494.19 g/mol
LogP4.10
Rot. Bonds6

About 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451132) has the molecular formula C16H17BrF2NO2SY- and a molecular weight of 494.19 g/mol. Its IUPAC name is 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451132
Molecular FormulaC16H17BrF2NO2SY-
Molecular Weight494.19 g/mol
Exact Mass492.92
IUPAC Name3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C16H17BrF2NO2S.Y/c1-10-7-11(22-9-23-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19;/h3-4,7,13,15H,5,8-9H2,1-2H3;/q-1;
InChIKeyHXJJETIOHMSQPD-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451557
3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450860
6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451589
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451511
3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451160
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451397
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621
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
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]-3,4-dihydropyridin-2-one
CID 153450917
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451132) is 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CSCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC(F)F)c(C)c1.[Y].
What is the InChIKey of 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is HXJJETIOHMSQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2NO2S.Y/c1-10-7-11(22-9-23-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19;/h3-4,7,13,15H,5,8-9H2,1-2H3;/q-1;.
What are the key properties of 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 494.19 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).