4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile

C19H16F2N2O — CID 110448415

IUPAC4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(C)(CN1C(=O)c2c(F)cc(F)cc2C1C#N)c1ccccc1
InChIInChI=1S/C19H16F2N2O/c1-19(2,12-6-4-3-5-7-12)11-23-16(10-22)14-8-13(20)9-15(21)17(14)18(23)24/h3-9,16H,11H2,1-2H3
InChIKeyFEDYNAKITVGCJH-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.96
Rot. Bonds3

About 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile

4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448415) has the molecular formula C19H16F2N2O and a molecular weight of 326.35 g/mol. Its IUPAC name is 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448415
Molecular FormulaC19H16F2N2O
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(C)(CN1C(=O)c2c(F)cc(F)cc2C1C#N)c1ccccc1
InChIInChI=1S/C19H16F2N2O/c1-19(2,12-6-4-3-5-7-12)11-23-16(10-22)14-8-13(20)9-15(21)17(14)18(23)24/h3-9,16H,11H2,1-2H3
InChIKeyFEDYNAKITVGCJH-UHFFFAOYSA-N
XLogP3.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448415) is 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile is CC(C)(CN1C(=O)c2c(F)cc(F)cc2C1C#N)c1ccccc1.
What is the InChIKey of 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is FEDYNAKITVGCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O/c1-19(2,12-6-4-3-5-7-12)11-23-16(10-22)14-8-13(20)9-15(21)17(14)18(23)24/h3-9,16H,11H2,1-2H3.
What are the key properties of 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 326.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).