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

C17H17FN2O2 — CID 25267382

IUPAC2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
SMILESNc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C17H17FN2O2/c18-8-1-9-22-15-6-7-16-12(10-15)11-20(17(16)21)14-4-2-13(19)3-5-14/h2-7,10H,1,8-9,11,19H2
InChIKeyIWIYAKDBAYMGNA-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.17
Rot. Bonds5

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

2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one (PubChem CID 25267382) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
PubChem CID25267382
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
SMILESNc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C17H17FN2O2/c18-8-1-9-22-15-6-7-16-12(10-15)11-20(17(16)21)14-4-2-13(19)3-5-14/h2-7,10H,1,8-9,11,19H2
InChIKeyIWIYAKDBAYMGNA-UHFFFAOYSA-N
XLogP3.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The IUPAC name of 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one (CID 25267382) is 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one is Nc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The InChIKey is IWIYAKDBAYMGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-8-1-9-22-15-6-7-16-12(10-15)11-20(17(16)21)14-4-2-13(19)3-5-14/h2-7,10H,1,8-9,11,19H2.
What are the key properties of 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one?
2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one has a molecular weight of 300.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one is sourced from PubChem (CID 25267382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).