ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate

C13H10F3NO4 — CID 53378073

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-2-21-12(20)9(13(14,15)16)17-10(18)7-5-3-4-6-8(7)11(17)19/h3-6,9H,2H2,1H3
InChIKeyDCFLESAOOZXTIJ-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.78
Rot. Bonds3

About ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate

ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate (PubChem CID 53378073) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
PubChem CID53378073
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-2-21-12(20)9(13(14,15)16)17-10(18)7-5-3-4-6-8(7)11(17)19/h3-6,9H,2H2,1H3
InChIKeyDCFLESAOOZXTIJ-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);bis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 135850234
tetrakis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 91866937
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoate);ethyl acetate;bis(rhodium(2+))
CID 44630527
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate
CID 84572845
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
CID 102164379
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate (CID 53378073) is ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate is CCOC(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate?
The InChIKey is DCFLESAOOZXTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-21-12(20)9(13(14,15)16)17-10(18)7-5-3-4-6-8(7)11(17)19/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate has a molecular weight of 301.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 53378073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).