2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one

C16H15FN2O2 — CID 25267381

IUPAC2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one
SMILESNc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C16H15FN2O2/c17-7-8-21-14-5-6-15-11(9-14)10-19(16(15)20)13-3-1-12(18)2-4-13/h1-6,9H,7-8,10,18H2
InChIKeyHWGIFQUBEDKQEI-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.78
Rot. Bonds4

About 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one

2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one (PubChem CID 25267381) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one
PubChem CID25267381
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one
SMILESNc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C16H15FN2O2/c17-7-8-21-14-5-6-15-11(9-14)10-19(16(15)20)13-3-1-12(18)2-4-13/h1-6,9H,7-8,10,18H2
InChIKeyHWGIFQUBEDKQEI-UHFFFAOYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
Amphotalide
CID 71806
2-[2-(4-Aminophenyl)ethyl]-4,5-bispentyloxy-2,3-dihydroisoindol-1-one
CID 19363234
6-(4-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 24738459
6-(3-(4-(Naphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068905
6-(3-(4-(7-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068906
6-(3-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068907
6-(3-(4-(Isochroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068962
6-(3-(4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068963
6-(3-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068964
6-(3-(4-(6,7-Difluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069015
6-(4-(4-(Isochroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069074

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one (CID 25267381) is 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one is Nc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The InChIKey is HWGIFQUBEDKQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-7-8-21-14-5-6-15-11(9-14)10-19(16(15)20)13-3-1-12(18)2-4-13/h1-6,9H,7-8,10,18H2.
What are the key properties of 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one?
2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one has a molecular weight of 286.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 25267381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).