5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione

C9H5F4NO2 — CID 155666114

IUPAC5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione
SMILESCN1C(=O)C2C=C(F)C(F)=C(F)C2(F)C1=O
InChIInChI=1S/C9H5F4NO2/c1-14-7(15)3-2-4(10)5(11)6(12)9(3,13)8(14)16/h2-3H,1H3
InChIKeyXJHJOZYWMRZQBJ-UHFFFAOYSA-N
MW235.14 g/mol
LogP1.33
Rot. Bonds

About 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione

5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione (PubChem CID 155666114) has the molecular formula C9H5F4NO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione
PubChem CID155666114
Molecular FormulaC9H5F4NO2
Molecular Weight235.14 g/mol
Exact Mass235.03
IUPAC Name5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione
SMILESCN1C(=O)C2C=C(F)C(F)=C(F)C2(F)C1=O
InChIInChI=1S/C9H5F4NO2/c1-14-7(15)3-2-4(10)5(11)6(12)9(3,13)8(14)16/h2-3H,1H3
InChIKeyXJHJOZYWMRZQBJ-UHFFFAOYSA-N
XLogP1.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 51.33
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 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione?
The IUPAC name of 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione (CID 155666114) is 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione.
What is the SMILES notation for 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione?
The canonical SMILES for 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione is CN1C(=O)C2C=C(F)C(F)=C(F)C2(F)C1=O.
What is the InChIKey of 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione?
The InChIKey is XJHJOZYWMRZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO2/c1-14-7(15)3-2-4(10)5(11)6(12)9(3,13)8(14)16/h2-3H,1H3.
What are the key properties of 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione?
5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione has a molecular weight of 235.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrafluoro-2-methyl-3aH-isoindole-1,3-dione is sourced from PubChem (CID 155666114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).