4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C15H20FN — CID 77324450

IUPAC4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2CCCC(c3ccc(F)cc3)C2C1
InChIInChI=1S/C15H20FN/c1-17-9-12-3-2-4-14(15(12)10-17)11-5-7-13(16)8-6-11/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyJYIYKMKZZDVSJT-UHFFFAOYSA-N
MW233.33 g/mol
LogP3.27
Rot. Bonds1

About 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 77324450) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID77324450
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2CCCC(c3ccc(F)cc3)C2C1
InChIInChI=1S/C15H20FN/c1-17-9-12-3-2-4-14(15(12)10-17)11-5-7-13(16)8-6-11/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyJYIYKMKZZDVSJT-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 77324450) is 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1CC2CCCC(c3ccc(F)cc3)C2C1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is JYIYKMKZZDVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN/c1-17-9-12-3-2-4-14(15(12)10-17)11-5-7-13(16)8-6-11/h5-8,12,14-15H,2-4,9-10H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 233.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 77324450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).