4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole

C16H14FN — CID 68595036

IUPAC4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole
SMILESCC1=C2C=CC=C(F)C2C(c2ccccc2C)=N1
InChIInChI=1S/C16H14FN/c1-10-6-3-4-7-12(10)16-15-13(11(2)18-16)8-5-9-14(15)17/h3-9,15H,1-2H3
InChIKeyXZJANQOCTULHBD-UHFFFAOYSA-N
MW239.29 g/mol
LogP4.11
Rot. Bonds1

About 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole

4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole (PubChem CID 68595036) has the molecular formula C16H14FN and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole.

Molecular Properties

Compound Name4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole
PubChem CID68595036
Molecular FormulaC16H14FN
Molecular Weight239.29 g/mol
Exact Mass239.11
IUPAC Name4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole
SMILESCC1=C2C=CC=C(F)C2C(c2ccccc2C)=N1
InChIInChI=1S/C16H14FN/c1-10-6-3-4-7-12(10)16-15-13(11(2)18-16)8-5-9-14(15)17/h3-9,15H,1-2H3
InChIKeyXZJANQOCTULHBD-UHFFFAOYSA-N
XLogP4.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole?
The IUPAC name of 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole (CID 68595036) is 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole.
What is the SMILES notation for 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole?
The canonical SMILES for 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole is CC1=C2C=CC=C(F)C2C(c2ccccc2C)=N1.
What is the InChIKey of 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole?
The InChIKey is XZJANQOCTULHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN/c1-10-6-3-4-7-12(10)16-15-13(11(2)18-16)8-5-9-14(15)17/h3-9,15H,1-2H3.
What are the key properties of 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole?
4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole has a molecular weight of 239.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-3-(2-methylphenyl)-3aH-isoindole is sourced from PubChem (CID 68595036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).