5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium

C17H14BrF3NOY- — CID 159978978

IUPAC5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=CCOc1cccc(F)c1C1=[C-]C=C(Br)C(=C)N1CC(F)F.[Y]
InChIInChI=1S/C17H14BrF3NO.Y/c1-3-9-23-15-6-4-5-13(19)17(15)14-8-7-12(18)11(2)22(14)10-16(20)21;/h3-7,16H,1-2,9-10H2;/q-1;
InChIKeyFBFPPNIHMRDVLI-UHFFFAOYSA-N
MW474.11 g/mol
LogP4.91
Rot. Bonds6

About 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium

5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 159978978) has the molecular formula C17H14BrF3NOY- and a molecular weight of 474.11 g/mol. Its IUPAC name is 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID159978978
Molecular FormulaC17H14BrF3NOY-
Molecular Weight474.11 g/mol
Exact Mass472.93
IUPAC Name5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=CCOc1cccc(F)c1C1=[C-]C=C(Br)C(=C)N1CC(F)F.[Y]
InChIInChI=1S/C17H14BrF3NO.Y/c1-3-9-23-15-6-4-5-13(19)17(15)14-8-7-12(18)11(2)22(14)10-16(20)21;/h3-7,16H,1-2,9-10H2;/q-1;
InChIKeyFBFPPNIHMRDVLI-UHFFFAOYSA-N
XLogP4.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.11
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160713949
1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158178614
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158191537
1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 161154107
1-(2,2-difluoroethyl)-2-(2-fluorophenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159111274
1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
CID 158178771
5-bromo-1-ethyl-6-methylidene-2-(2,4,6-trifluorophenyl)-3H-pyridin-3-ide;yttrium
CID 160701874
1-ethyl-6-(2-fluoro-6-prop-2-enoxyphenyl)-3-iodo-3,4-dihydropyridin-2-one
CID 153451089
2,4-dichloro-1-(2-fluoro-6-prop-2-enoxyphenyl)benzene
CID 69117199
2-(4-chloro-2-fluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159756936
3-bromo-6-(2,6-difluorophenyl)-1-ethyl-2-methylidenepyridine
CID 161029028
5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162077228

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium (CID 159978978) is 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium is C=CCOc1cccc(F)c1C1=[C-]C=C(Br)C(=C)N1CC(F)F.[Y].
What is the InChIKey of 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is FBFPPNIHMRDVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3NO.Y/c1-3-9-23-15-6-4-5-13(19)17(15)14-8-7-12(18)11(2)22(14)10-16(20)21;/h3-7,16H,1-2,9-10H2;/q-1;.
What are the key properties of 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium?
5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 474.11 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 159978978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).