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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Related Compounds

tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid
CID 90232341
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
[(1R)-1-(4-fluorophenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763359
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
N-[1-(4-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18135586
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613

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).