4,5,6-trifluoro-2-phenylisoindole-1,3-dione

C14H6F3NO2 — CID 54452538

IUPAC4,5,6-trifluoro-2-phenylisoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)c(F)c2C(=O)N1c1ccccc1
InChIInChI=1S/C14H6F3NO2/c15-9-6-8-10(12(17)11(9)16)14(20)18(13(8)19)7-4-2-1-3-5-7/h1-6H
InChIKeyWVYBERREQSBZEL-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.90
Rot. Bonds1

About 4,5,6-trifluoro-2-phenylisoindole-1,3-dione

4,5,6-trifluoro-2-phenylisoindole-1,3-dione (PubChem CID 54452538) has the molecular formula C14H6F3NO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6-trifluoro-2-phenylisoindole-1,3-dione
PubChem CID54452538
Molecular FormulaC14H6F3NO2
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name4,5,6-trifluoro-2-phenylisoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)c(F)c2C(=O)N1c1ccccc1
InChIInChI=1S/C14H6F3NO2/c15-9-6-8-10(12(17)11(9)16)14(20)18(13(8)19)7-4-2-1-3-5-7/h1-6H
InChIKeyWVYBERREQSBZEL-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,9,10-tetrafluoro-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592153
3,4-difluoro-1-phenylpyrrole-2,5-dione
CID 13059269
4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
CID 3917604
2-(2,3,5,6-tetrafluorophenyl)isoindole-1,3-dione
CID 168516039
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
2,3,9,10-tetrafluoro-6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592280
2-(3-chlorophenyl)-4-fluoroisoindole-1,3-dione
CID 18524298
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
5,6-dimethyl-4-phenoxy-2-phenylisoindole-1,3-dione
CID 171480868
2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 46218423
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
2-(4-chlorophenyl)-5-hydroxybenzo[e]isoindole-1,3-dione
CID 20545234

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-phenylisoindole-1,3-dione?
The IUPAC name of 4,5,6-trifluoro-2-phenylisoindole-1,3-dione (CID 54452538) is 4,5,6-trifluoro-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6-trifluoro-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4,5,6-trifluoro-2-phenylisoindole-1,3-dione is O=C1c2cc(F)c(F)c(F)c2C(=O)N1c1ccccc1.
What is the InChIKey of 4,5,6-trifluoro-2-phenylisoindole-1,3-dione?
The InChIKey is WVYBERREQSBZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3NO2/c15-9-6-8-10(12(17)11(9)16)14(20)18(13(8)19)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4,5,6-trifluoro-2-phenylisoindole-1,3-dione?
4,5,6-trifluoro-2-phenylisoindole-1,3-dione has a molecular weight of 277.20 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 54452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).