2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal

C12H8F3NO3 — CID 175903469

IUPAC2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)5-7(6-17)16-10(18)8-3-1-2-4-9(8)11(16)19/h1-4,6-7H,5H2
InChIKeyQSTJAKCQTKEJDF-UHFFFAOYSA-N
MW271.19 g/mol
LogP1.80
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal

2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal (PubChem CID 175903469) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
PubChem CID175903469
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)5-7(6-17)16-10(18)8-3-1-2-4-9(8)11(16)19/h1-4,6-7H,5H2
InChIKeyQSTJAKCQTKEJDF-UHFFFAOYSA-N
XLogP1.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
CID 43753207
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal
CID 177493952
2-[(2S)-1-methoxybut-3-en-2-yl]isoindole-1,3-dione
CID 118946025
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
CID 177398332
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal (CID 175903469) is 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal is O=CC(CC(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal?
The InChIKey is QSTJAKCQTKEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)5-7(6-17)16-10(18)8-3-1-2-4-9(8)11(16)19/h1-4,6-7H,5H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal?
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal has a molecular weight of 271.19 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal is sourced from PubChem (CID 175903469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).