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

C14H4Cl4FNO2 — CID 139079536

IUPAC4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1F
InChIInChI=1S/C14H4Cl4FNO2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)6-4-2-1-3-5(6)19/h1-4H
InChIKeyHEZBBAWZZARVOP-UHFFFAOYSA-N
MW379.00 g/mol
LogP5.24
Rot. Bonds1

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

4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione (PubChem CID 139079536) has the molecular formula C14H4Cl4FNO2 and a molecular weight of 379.00 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione
PubChem CID139079536
Molecular FormulaC14H4Cl4FNO2
Molecular Weight379.00 g/mol
Exact Mass376.90
IUPAC Name4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1F
InChIInChI=1S/C14H4Cl4FNO2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)6-4-2-1-3-5(6)19/h1-4H
InChIKeyHEZBBAWZZARVOP-UHFFFAOYSA-N
XLogP5.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.00
LogP ≤ 55.24
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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Related Compounds

2-Benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione
CID 983732
4-(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 13177311
3-(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 71770180
2-(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 71770181
3-Fluoro-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 71770182
4,5,6,7-tetrachloro-2-[2-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione
CID 145974164
4,5,6,7-tetrachloro-2-[2-[(Z)-2-phenylethenyl]phenyl]isoindole-1,3-dione
CID 145975021
4,5,6,7-tetrachloro-2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]isoindole-1,3-dione
CID 168289304
2-(3,4,5-Trichlorophenyl)isoindoline-1,3-dione
CID 53231777
N-Phenyltetrachlorophthalimide
CID 319375
4,5,6,7-Tetrachloro-2-(4-phenylbutyl)isoindoline-1,3-dione
CID 10319782
2-(3,4-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 764403

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione (CID 139079536) is 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1F.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione?
The InChIKey is HEZBBAWZZARVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl4FNO2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)6-4-2-1-3-5(6)19/h1-4H.
What are the key properties of 4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2-fluorophenyl)isoindole-1,3-dione has a molecular weight of 379.00 g/mol, XLogP of 5.24, 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-fluorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 139079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).