2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine

C18H18FN3O — CID 146462917

IUPAC2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine
SMILES[H]/N=C1/c2ccccc2/C(=N\[H])N1CCCCOc1ccccc1F
InChIInChI=1S/C18H18FN3O/c19-15-9-3-4-10-16(15)23-12-6-5-11-22-17(20)13-7-1-2-8-14(13)18(22)21/h1-4,7-10,20-21H,5-6,11-12H2/b20-17-,21-18+
InChIKeyJHYUUNDAGYASPI-WPDZNWIASA-N
MW311.36 g/mol
LogP3.65
Rot. Bonds6

About 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine

2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine (PubChem CID 146462917) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine.

Molecular Properties

Compound Name2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine
PubChem CID146462917
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine
SMILES[H]/N=C1/c2ccccc2/C(=N\[H])N1CCCCOc1ccccc1F
InChIInChI=1S/C18H18FN3O/c19-15-9-3-4-10-16(15)23-12-6-5-11-22-17(20)13-7-1-2-8-14(13)18(22)21/h1-4,7-10,20-21H,5-6,11-12H2/b20-17-,21-18+
InChIKeyJHYUUNDAGYASPI-WPDZNWIASA-N
XLogP3.65
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine?
The IUPAC name of 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine (CID 146462917) is 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine.
What is the SMILES notation for 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine?
The canonical SMILES for 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine is [H]/N=C1/c2ccccc2/C(=N\[H])N1CCCCOc1ccccc1F.
What is the InChIKey of 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine?
The InChIKey is JHYUUNDAGYASPI-WPDZNWIASA-N. The full InChI is InChI=1S/C18H18FN3O/c19-15-9-3-4-10-16(15)23-12-6-5-11-22-17(20)13-7-1-2-8-14(13)18(22)21/h1-4,7-10,20-21H,5-6,11-12H2/b20-17-,21-18+.
What are the key properties of 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine?
2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine has a molecular weight of 311.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenoxy)butyl]isoindole-1,3-diimine is sourced from PubChem (CID 146462917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).