2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione

C19H14F3NO2 — CID 66973657

IUPAC2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)14(12-13-6-2-1-3-7-13)10-11-23-17(24)15-8-4-5-9-16(15)18(23)25/h1-10H,11-12H2
InChIKeyCMKAITRDOFCHLI-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.01
Rot. Bonds4

About 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione

2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione (PubChem CID 66973657) has the molecular formula C19H14F3NO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
PubChem CID66973657
Molecular FormulaC19H14F3NO2
Molecular Weight345.32 g/mol
Exact Mass345.10
IUPAC Name2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)14(12-13-6-2-1-3-7-13)10-11-23-17(24)15-8-4-5-9-16(15)18(23)25/h1-10H,11-12H2
InChIKeyCMKAITRDOFCHLI-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.01
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-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione (CID 66973657) is 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC=C(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione?
The InChIKey is CMKAITRDOFCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2/c20-19(21,22)14(12-13-6-2-1-3-7-13)10-11-23-17(24)15-8-4-5-9-16(15)18(23)25/h1-10H,11-12H2.
What are the key properties of 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione?
2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione has a molecular weight of 345.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione is sourced from PubChem (CID 66973657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).