2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine

C16H14ClFN2O — CID 63534774

IUPAC2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C16H14ClFN2O/c1-9-5-14(15(21-2)7-13(9)17)20-8-10-3-4-11(18)6-12(10)16(20)19/h3-7,19H,8H2,1-2H3/b19-16+
InChIKeyIYSGJZKTUJMNQK-KNTRCKAVSA-N
MW304.75 g/mol
LogP4.14
Rot. Bonds2

About 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine

2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine (PubChem CID 63534774) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine
PubChem CID63534774
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C16H14ClFN2O/c1-9-5-14(15(21-2)7-13(9)17)20-8-10-3-4-11(18)6-12(10)16(20)19/h3-7,19H,8H2,1-2H3/b19-16+
InChIKeyIYSGJZKTUJMNQK-KNTRCKAVSA-N
XLogP4.14
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.14
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-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine (CID 63534774) is 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine is [H]/N=C1\c2cc(F)ccc2CN1c1cc(C)c(Cl)cc1OC.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine?
The InChIKey is IYSGJZKTUJMNQK-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-9-5-14(15(21-2)7-13(9)17)20-8-10-3-4-11(18)6-12(10)16(20)19/h3-7,19H,8H2,1-2H3/b19-16+.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine?
2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine has a molecular weight of 304.75 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine is sourced from PubChem (CID 63534774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).