4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione

C18H19F2NO2 — CID 170788284

IUPAC4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
SMILESCC1(C)C2CCC1(C)C(N1C(=O)c3ccc(F)c(F)c3C1=O)C2
InChIInChI=1S/C18H19F2NO2/c1-17(2)9-6-7-18(17,3)12(8-9)21-15(22)10-4-5-11(19)14(20)13(10)16(21)23/h4-5,9,12H,6-8H2,1-3H3
InChIKeyJTKBQTDMRPSSNJ-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.78
Rot. Bonds1

About 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione

4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione (PubChem CID 170788284) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
PubChem CID170788284
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
SMILESCC1(C)C2CCC1(C)C(N1C(=O)c3ccc(F)c(F)c3C1=O)C2
InChIInChI=1S/C18H19F2NO2/c1-17(2)9-6-7-18(17,3)12(8-9)21-15(22)10-4-5-11(19)14(20)13(10)16(21)23/h4-5,9,12H,6-8H2,1-3H3
InChIKeyJTKBQTDMRPSSNJ-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione?
The IUPAC name of 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione (CID 170788284) is 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione is CC1(C)C2CCC1(C)C(N1C(=O)c3ccc(F)c(F)c3C1=O)C2.
What is the InChIKey of 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione?
The InChIKey is JTKBQTDMRPSSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-17(2)9-6-7-18(17,3)12(8-9)21-15(22)10-4-5-11(19)14(20)13(10)16(21)23/h4-5,9,12H,6-8H2,1-3H3.
What are the key properties of 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione?
4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione has a molecular weight of 319.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione is sourced from PubChem (CID 170788284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).