4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione

C14H2Cl4F3NO2 — CID 139081544

IUPAC4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H2Cl4F3NO2/c15-7-5-6(8(16)10(18)9(7)17)14(24)22(13(5)23)4-2-1-3(19)11(20)12(4)21/h1-2H
InChIKeyGYDXEQCFWZEDMZ-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.52
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione (PubChem CID 139081544) has the molecular formula C14H2Cl4F3NO2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione
PubChem CID139081544
Molecular FormulaC14H2Cl4F3NO2
Molecular Weight414.98 g/mol
Exact Mass412.88
IUPAC Name4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H2Cl4F3NO2/c15-7-5-6(8(16)10(18)9(7)17)14(24)22(13(5)23)4-2-1-3(19)11(20)12(4)21/h1-2H
InChIKeyGYDXEQCFWZEDMZ-UHFFFAOYSA-N
XLogP5.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione (CID 139081544) is 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(F)c(F)c1F.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione?
The InChIKey is GYDXEQCFWZEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Cl4F3NO2/c15-7-5-6(8(16)10(18)9(7)17)14(24)22(13(5)23)4-2-1-3(19)11(20)12(4)21/h1-2H.
What are the key properties of 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione has a molecular weight of 414.98 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(2,3,4-trifluorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 139081544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).