(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane

C15H15F2NO4 — CID 177047488

IUPAC(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
SMILESCC.O=C(ON1C(=O)c2ccccc2C1=O)C1CC(F)(F)C1
InChIInChI=1S/C13H9F2NO4.C2H6/c14-13(15)5-7(6-13)12(19)20-16-10(17)8-3-1-2-4-9(8)11(16)18;1-2/h1-4,7H,5-6H2;1-2H3
InChIKeyBTCWBZQEHSHOEO-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.81
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane

(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane (PubChem CID 177047488) has the molecular formula C15H15F2NO4 and a molecular weight of 311.28 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
PubChem CID177047488
Molecular FormulaC15H15F2NO4
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
SMILESCC.O=C(ON1C(=O)c2ccccc2C1=O)C1CC(F)(F)C1
InChIInChI=1S/C13H9F2NO4.C2H6/c14-13(15)5-7(6-13)12(19)20-16-10(17)8-3-1-2-4-9(8)11(16)18;1-2/h1-4,7H,5-6H2;1-2H3
InChIKeyBTCWBZQEHSHOEO-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
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 (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane (CID 177047488) is (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane is CC.O=C(ON1C(=O)c2ccccc2C1=O)C1CC(F)(F)C1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane?
The InChIKey is BTCWBZQEHSHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4.C2H6/c14-13(15)5-7(6-13)12(19)20-16-10(17)8-3-1-2-4-9(8)11(16)18;1-2/h1-4,7H,5-6H2;1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane?
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane has a molecular weight of 311.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane is sourced from PubChem (CID 177047488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).