2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione

C17H14FNO2 — CID 5067753

IUPAC2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C17H14FNO2/c1-17(2)12-8-4-3-7-11(12)15(20)19(16(17)21)14-10-6-5-9-13(14)18/h3-10H,1-2H3
InChIKeyUPHYFQLVSIFNMD-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.29
Rot. Bonds1

About 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione

2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 5067753) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione
PubChem CID5067753
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C17H14FNO2/c1-17(2)12-8-4-3-7-11(12)15(20)19(16(17)21)14-10-6-5-9-13(14)18/h3-10H,1-2H3
InChIKeyUPHYFQLVSIFNMD-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione (CID 5067753) is 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is UPHYFQLVSIFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-17(2)12-8-4-3-7-11(12)15(20)19(16(17)21)14-10-6-5-9-13(14)18/h3-10H,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 283.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 5067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).