(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate

C15H13F2NO4 — CID 154718542

IUPAC(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H13F2NO4/c16-15(17)7-5-9(6-8-15)14(21)22-18-12(19)10-3-1-2-4-11(10)13(18)20/h1-4,9H,5-8H2
InChIKeyZTOPFFVLZBWOKH-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.57
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate

(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 154718542) has the molecular formula C15H13F2NO4 and a molecular weight of 309.27 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate
PubChem CID154718542
Molecular FormulaC15H13F2NO4
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H13F2NO4/c16-15(17)7-5-9(6-8-15)14(21)22-18-12(19)10-3-1-2-4-11(10)13(18)20/h1-4,9H,5-8H2
InChIKeyZTOPFFVLZBWOKH-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.57
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) 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate (CID 154718542) is (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1CCC(F)(F)CC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is ZTOPFFVLZBWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4/c16-15(17)7-5-9(6-8-15)14(21)22-18-12(19)10-3-1-2-4-11(10)13(18)20/h1-4,9H,5-8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate?
(1,3-dioxoisoindol-2-yl) 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 309.27 g/mol, XLogP of 2.57, 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) 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 154718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).