5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one

C11H6BrF3O2 — CID 79020629

IUPAC5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Br)cc2CC1C(=O)C(F)(F)F
InChIInChI=1S/C11H6BrF3O2/c12-6-1-2-7-5(3-6)4-8(9(7)16)10(17)11(13,14)15/h1-3,8H,4H2
InChIKeyYSGATXUPJIRJRC-UHFFFAOYSA-N
MW307.06 g/mol
LogP2.94
Rot. Bonds1

About 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one

5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one (PubChem CID 79020629) has the molecular formula C11H6BrF3O2 and a molecular weight of 307.06 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one
PubChem CID79020629
Molecular FormulaC11H6BrF3O2
Molecular Weight307.06 g/mol
Exact Mass305.95
IUPAC Name5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Br)cc2CC1C(=O)C(F)(F)F
InChIInChI=1S/C11H6BrF3O2/c12-6-1-2-7-5(3-6)4-8(9(7)16)10(17)11(13,14)15/h1-3,8H,4H2
InChIKeyYSGATXUPJIRJRC-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one (CID 79020629) is 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one is O=C1c2ccc(Br)cc2CC1C(=O)C(F)(F)F.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one?
The InChIKey is YSGATXUPJIRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3O2/c12-6-1-2-7-5(3-6)4-8(9(7)16)10(17)11(13,14)15/h1-3,8H,4H2.
What are the key properties of 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one?
5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one has a molecular weight of 307.06 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroacetyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 79020629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).