1-benzyl-6-(trifluoromethyl)indole-2,3-dione

C16H10F3NO2 — CID 141454622

IUPAC1-benzyl-6-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)11-6-7-12-13(8-11)20(15(22)14(12)21)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyUNCJYANTUSZHFK-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.43
Rot. Bonds2

About 1-benzyl-6-(trifluoromethyl)indole-2,3-dione

1-benzyl-6-(trifluoromethyl)indole-2,3-dione (PubChem CID 141454622) has the molecular formula C16H10F3NO2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-benzyl-6-(trifluoromethyl)indole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-6-(trifluoromethyl)indole-2,3-dione
PubChem CID141454622
Molecular FormulaC16H10F3NO2
Molecular Weight305.25 g/mol
Exact Mass305.07
IUPAC Name1-benzyl-6-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)11-6-7-12-13(8-11)20(15(22)14(12)21)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyUNCJYANTUSZHFK-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(trifluoromethyl)indole-2,3-dione?
The IUPAC name of 1-benzyl-6-(trifluoromethyl)indole-2,3-dione (CID 141454622) is 1-benzyl-6-(trifluoromethyl)indole-2,3-dione.
What is the SMILES notation for 1-benzyl-6-(trifluoromethyl)indole-2,3-dione?
The canonical SMILES for 1-benzyl-6-(trifluoromethyl)indole-2,3-dione is O=C1C(=O)N(Cc2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-benzyl-6-(trifluoromethyl)indole-2,3-dione?
The InChIKey is UNCJYANTUSZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)11-6-7-12-13(8-11)20(15(22)14(12)21)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzyl-6-(trifluoromethyl)indole-2,3-dione?
1-benzyl-6-(trifluoromethyl)indole-2,3-dione has a molecular weight of 305.25 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(trifluoromethyl)indole-2,3-dione is sourced from PubChem (CID 141454622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).