2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C14H12FNO2 — CID 18625313

IUPAC2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1ccccc1F
InChIInChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h1,3-5,7-10H,2,6H2
InChIKeyRPVNWMCIJLZGGY-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.28
Rot. Bonds1

About 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 18625313) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID18625313
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1ccccc1F
InChIInChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h1,3-5,7-10H,2,6H2
InChIKeyRPVNWMCIJLZGGY-UHFFFAOYSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 18625313) is 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RPVNWMCIJLZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h1,3-5,7-10H,2,6H2.
What are the key properties of 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 245.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 18625313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).