2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine

C15H12ClFN2O — CID 107622111

IUPAC2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C15H12ClFN2O/c1-20-14-7-11(4-5-13(14)16)19-8-9-2-3-10(17)6-12(9)15(19)18/h2-7,18H,8H2,1H3/b18-15+
InChIKeyCTDOWCDLJSXFNW-OBGWFSINSA-N
MW290.73 g/mol
LogP3.83
Rot. Bonds2

About 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine

2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine (PubChem CID 107622111) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine
PubChem CID107622111
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C15H12ClFN2O/c1-20-14-7-11(4-5-13(14)16)19-8-9-2-3-10(17)6-12(9)15(19)18/h2-7,18H,8H2,1H3/b18-15+
InChIKeyCTDOWCDLJSXFNW-OBGWFSINSA-N
XLogP3.83
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.83
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-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine (CID 107622111) is 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine is [H]/N=C1\c2cc(F)ccc2CN1c1ccc(Cl)c(OC)c1.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine?
The InChIKey is CTDOWCDLJSXFNW-OBGWFSINSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-20-14-7-11(4-5-13(14)16)19-8-9-2-3-10(17)6-12(9)15(19)18/h2-7,18H,8H2,1H3/b18-15+.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine?
2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine has a molecular weight of 290.73 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-6-fluoro-3H-isoindol-1-imine is sourced from PubChem (CID 107622111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).