2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione

C16H11ClFNO2 — CID 70790375

IUPAC2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11ClFNO2/c1-9(14-12(17)7-4-8-13(14)18)19-15(20)10-5-2-3-6-11(10)16(19)21/h2-9H,1H3
InChIKeyLJFQKERXRKTKGS-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.84
Rot. Bonds2

About 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione

2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione (PubChem CID 70790375) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione
PubChem CID70790375
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11ClFNO2/c1-9(14-12(17)7-4-8-13(14)18)19-15(20)10-5-2-3-6-11(10)16(19)21/h2-9H,1H3
InChIKeyLJFQKERXRKTKGS-UHFFFAOYSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.84
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 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione (CID 70790375) is 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione is CC(c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione?
The InChIKey is LJFQKERXRKTKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c1-9(14-12(17)7-4-8-13(14)18)19-15(20)10-5-2-3-6-11(10)16(19)21/h2-9H,1H3.
What are the key properties of 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione?
2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione has a molecular weight of 303.72 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 70790375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).