3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

C17H16BrF2NO2 — CID 153451057

IUPAC3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H16BrF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h1,4-5,7,9,14,16H,6,8,10H2,2H3
InChIKeyJLPRCYKHLZZWGT-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.61
Rot. Bonds5

About 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153451057) has the molecular formula C17H16BrF2NO2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153451057
Molecular FormulaC17H16BrF2NO2
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H16BrF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h1,4-5,7,9,14,16H,6,8,10H2,2H3
InChIKeyJLPRCYKHLZZWGT-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451508
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]-3,4-dihydropyridin-2-one
CID 153450917
1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153450365
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-methylphenyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451404
3-bromo-6-[2-bromo-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153451001
3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153451323
3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451558
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451135
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
CID 153451291
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-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (CID 153451057) is 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is C#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)c(C)c1.
What is the InChIKey of 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is JLPRCYKHLZZWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h1,4-5,7,9,14,16H,6,8,10H2,2H3.
What are the key properties of 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 384.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).