2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one

C22H25FN2O — CID 102105087

IUPAC2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
SMILESCC(C)(C)CC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-21(2,3)14-22(4,5)24-19-17-8-6-7-9-18(17)20(26)25(19)16-12-10-15(23)11-13-16/h6-13H,14H2,1-5H3/b24-19+
InChIKeyIYHAGWNKIUEHPW-LYBHJNIJSA-N
MW352.45 g/mol
LogP5.45
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one

2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one (PubChem CID 102105087) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
PubChem CID102105087
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
SMILESCC(C)(C)CC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-21(2,3)14-22(4,5)24-19-17-8-6-7-9-18(17)20(26)25(19)16-12-10-15(23)11-13-16/h6-13H,14H2,1-5H3/b24-19+
InChIKeyIYHAGWNKIUEHPW-LYBHJNIJSA-N
XLogP5.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one (CID 102105087) is 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one is CC(C)(C)CC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The InChIKey is IYHAGWNKIUEHPW-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-21(2,3)14-22(4,5)24-19-17-8-6-7-9-18(17)20(26)25(19)16-12-10-15(23)11-13-16/h6-13H,14H2,1-5H3/b24-19+.
What are the key properties of 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one has a molecular weight of 352.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one is sourced from PubChem (CID 102105087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).