4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide

C21H16F6N2O4 — CID 89012182

IUPAC4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)cc1CO
InChIInChI=1S/C21H16F6N2O4/c1-29(2)18(33)13-5-3-11(7-10(13)9-30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)17(32)28-16(14)31/h3-8,30H,9H2,1-2H3,(H,28,31,32)
InChIKeyHNZTURUYSUULND-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.17
Rot. Bonds4

About 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide

4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide (PubChem CID 89012182) has the molecular formula C21H16F6N2O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide
PubChem CID89012182
Molecular FormulaC21H16F6N2O4
Molecular Weight474.36 g/mol
Exact Mass474.10
IUPAC Name4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)cc1CO
InChIInChI=1S/C21H16F6N2O4/c1-29(2)18(33)13-5-3-11(7-10(13)9-30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)17(32)28-16(14)31/h3-8,30H,9H2,1-2H3,(H,28,31,32)
InChIKeyHNZTURUYSUULND-UHFFFAOYSA-N
XLogP3.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide (CID 89012182) is 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)cc1CO.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide?
The InChIKey is HNZTURUYSUULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O4/c1-29(2)18(33)13-5-3-11(7-10(13)9-30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)17(32)28-16(14)31/h3-8,30H,9H2,1-2H3,(H,28,31,32).
What are the key properties of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide?
4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide has a molecular weight of 474.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(hydroxymethyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 89012182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).