2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one

C21H13F5N2O — CID 46253590

IUPAC2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5N2O/c1-10-6-2-5-9-13(10)28-20(11-7-3-4-8-12(11)21(28)29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-9,20,27H,1H3
InChIKeyGNRXDJDNKBUOAH-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.46
Rot. Bonds3

About 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one

2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one (PubChem CID 46253590) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
PubChem CID46253590
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5N2O/c1-10-6-2-5-9-13(10)28-20(11-7-3-4-8-12(11)21(28)29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-9,20,27H,1H3
InChIKeyGNRXDJDNKBUOAH-UHFFFAOYSA-N
XLogP5.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one (CID 46253590) is 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one is Cc1ccccc1N1C(=O)c2ccccc2C1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The InChIKey is GNRXDJDNKBUOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O/c1-10-6-2-5-9-13(10)28-20(11-7-3-4-8-12(11)21(28)29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-9,20,27H,1H3.
What are the key properties of 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one has a molecular weight of 404.34 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 46253590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).