1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium

C21H33FN2OY — CID 159494156

IUPAC1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium
SMILESC.C.C.CC(C)c1ccc(F)cc1.CC(C)n1cccc(C#N)c1=O.[Y]
InChIInChI=1S/C9H11F.C9H10N2O.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)11-5-3-4-8(6-10)9(11)12;;;;/h3-7H,1-2H3;3-5,7H,1-2H3;3*1H4;
InChIKeyLYOLPBRPGFAONH-UHFFFAOYSA-N
MW437.41 g/mol
LogP6.16
Rot. Bonds2

About 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium

1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium (PubChem CID 159494156) has the molecular formula C21H33FN2OY and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium.

Molecular Properties

Compound Name1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium
PubChem CID159494156
Molecular FormulaC21H33FN2OY
Molecular Weight437.41 g/mol
Exact Mass437.16
IUPAC Name1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium
SMILESC.C.C.CC(C)c1ccc(F)cc1.CC(C)n1cccc(C#N)c1=O.[Y]
InChIInChI=1S/C9H11F.C9H10N2O.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)11-5-3-4-8(6-10)9(11)12;;;;/h3-7H,1-2H3;3-5,7H,1-2H3;3*1H4;
InChIKeyLYOLPBRPGFAONH-UHFFFAOYSA-N
XLogP6.16
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium?
The IUPAC name of 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium (CID 159494156) is 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium.
What is the SMILES notation for 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium?
The canonical SMILES for 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium is C.C.C.CC(C)c1ccc(F)cc1.CC(C)n1cccc(C#N)c1=O.[Y].
What is the InChIKey of 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium?
The InChIKey is LYOLPBRPGFAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C9H10N2O.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)11-5-3-4-8(6-10)9(11)12;;;;/h3-7H,1-2H3;3-5,7H,1-2H3;3*1H4;.
What are the key properties of 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium?
1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium has a molecular weight of 437.41 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-propan-2-ylbenzene;methane;2-oxo-1-propan-2-ylpyridine-3-carbonitrile;yttrium is sourced from PubChem (CID 159494156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).