2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine

C15H13FN2O — CID 114840084

IUPAC2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(F)c(OC)c1
InChIInChI=1S/C15H13FN2O/c1-19-14-8-11(6-7-13(14)16)18-9-10-4-2-3-5-12(10)15(18)17/h2-8,17H,9H2,1H3/b17-15+
InChIKeyAWHGSEWMRZBEAG-BMRADRMJSA-N
MW256.28 g/mol
LogP3.18
Rot. Bonds2

About 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine

2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine (PubChem CID 114840084) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine
PubChem CID114840084
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(F)c(OC)c1
InChIInChI=1S/C15H13FN2O/c1-19-14-8-11(6-7-13(14)16)18-9-10-4-2-3-5-12(10)15(18)17/h2-8,17H,9H2,1H3/b17-15+
InChIKeyAWHGSEWMRZBEAG-BMRADRMJSA-N
XLogP3.18
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine (CID 114840084) is 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccc(F)c(OC)c1.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine?
The InChIKey is AWHGSEWMRZBEAG-BMRADRMJSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-19-14-8-11(6-7-13(14)16)18-9-10-4-2-3-5-12(10)15(18)17/h2-8,17H,9H2,1H3/b17-15+.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine?
2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine has a molecular weight of 256.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine is sourced from PubChem (CID 114840084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).