2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione

C20H20FNO2 — CID 132851504

IUPAC2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20FNO2/c1-20(2,3)12-17(13-8-10-14(21)11-9-13)22-18(23)15-6-4-5-7-16(15)19(22)24/h4-11,17H,12H2,1-3H3
InChIKeyOGGACFWAWSHKIW-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.60
Rot. Bonds3

About 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione

2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione (PubChem CID 132851504) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione
PubChem CID132851504
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20FNO2/c1-20(2,3)12-17(13-8-10-14(21)11-9-13)22-18(23)15-6-4-5-7-16(15)19(22)24/h4-11,17H,12H2,1-3H3
InChIKeyOGGACFWAWSHKIW-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione (CID 132851504) is 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione is CC(C)(C)CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The InChIKey is OGGACFWAWSHKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-20(2,3)12-17(13-8-10-14(21)11-9-13)22-18(23)15-6-4-5-7-16(15)19(22)24/h4-11,17H,12H2,1-3H3.
What are the key properties of 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione has a molecular weight of 325.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 132851504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).