2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione

C18H16F2N2O2 — CID 3920815

IUPAC2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCNc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2/c19-12-7-8-16(15(20)11-12)21-9-3-4-10-22-17(23)13-5-1-2-6-14(13)18(22)24/h1-2,5-8,11,21H,3-4,9-10H2
InChIKeyMTFUGBMPZWTOLG-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.45
Rot. Bonds6

About 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione

2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione (PubChem CID 3920815) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione
PubChem CID3920815
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCNc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2/c19-12-7-8-16(15(20)11-12)21-9-3-4-10-22-17(23)13-5-1-2-6-14(13)18(22)24/h1-2,5-8,11,21H,3-4,9-10H2
InChIKeyMTFUGBMPZWTOLG-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
CID 118733336
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
2,4-difluoro-N-(3-fluoropropyl)aniline
CID 81106316
2,4-difluoro-N-nonylaniline
CID 43129325
5-(2,4-difluoroanilino)pentan-2-one
CID 115236220
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[(2-fluoro-4-iodoanilino)methyl]isoindole-1,3-dione
CID 2731029
N-(2,4-difluorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9164957
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione (CID 3920815) is 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCNc1ccc(F)cc1F.
What is the InChIKey of 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione?
The InChIKey is MTFUGBMPZWTOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c19-12-7-8-16(15(20)11-12)21-9-3-4-10-22-17(23)13-5-1-2-6-14(13)18(22)24/h1-2,5-8,11,21H,3-4,9-10H2.
What are the key properties of 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione?
2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione has a molecular weight of 330.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione is sourced from PubChem (CID 3920815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).