4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid

C11H7BrF6O4S — CID 160607038

IUPAC4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid
SMILESO=C1CCc2c1ccc(C(F)(F)F)c2Br.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H6BrF3O.CHF3O3S/c11-9-6-2-4-8(15)5(6)1-3-7(9)10(12,13)14;2-1(3,4)8(5,6)7/h1,3H,2,4H2;(H,5,6,7)
InChIKeyREZWOUHKXJHPHP-UHFFFAOYSA-N
MW429.13 g/mol
LogP3.99
Rot. Bonds

About 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid

4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid (PubChem CID 160607038) has the molecular formula C11H7BrF6O4S and a molecular weight of 429.13 g/mol. Its IUPAC name is 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid
PubChem CID160607038
Molecular FormulaC11H7BrF6O4S
Molecular Weight429.13 g/mol
Exact Mass427.92
IUPAC Name4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid
SMILESO=C1CCc2c1ccc(C(F)(F)F)c2Br.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H6BrF3O.CHF3O3S/c11-9-6-2-4-8(15)5(6)1-3-7(9)10(12,13)14;2-1(3,4)8(5,6)7/h1,3H,2,4H2;(H,5,6,7)
InChIKeyREZWOUHKXJHPHP-UHFFFAOYSA-N
XLogP3.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid?
The IUPAC name of 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid (CID 160607038) is 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid?
The canonical SMILES for 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid is O=C1CCc2c1ccc(C(F)(F)F)c2Br.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid?
The InChIKey is REZWOUHKXJHPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O.CHF3O3S/c11-9-6-2-4-8(15)5(6)1-3-7(9)10(12,13)14;2-1(3,4)8(5,6)7/h1,3H,2,4H2;(H,5,6,7).
What are the key properties of 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid?
4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid has a molecular weight of 429.13 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 160607038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).