1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one

C11H9Br2F3OS — CID 166641164

IUPAC1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESC1=CC(=C(C=C1CBr)CC(=O)CBr)SC(F)(F)F
InChIInChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)8(3-7)4-9(17)6-13/h1-3H,4-6H2
InChIKeyOUTOKMZVBLSUMT-UHFFFAOYSA-N
MW406.06 g/mol
LogP4.60
Rot. Bonds5

About 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one

1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one (PubChem CID 166641164) has the molecular formula C11H9Br2F3OS and a molecular weight of 406.06 g/mol. Its IUPAC name is 1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one
PubChem CID166641164
Molecular FormulaC11H9Br2F3OS
Molecular Weight406.06 g/mol
Exact Mass405.87
IUPAC Name1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESC1=CC(=C(C=C1CBr)CC(=O)CBr)SC(F)(F)F
InChIInChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)8(3-7)4-9(17)6-13/h1-3H,4-6H2
InChIKeyOUTOKMZVBLSUMT-UHFFFAOYSA-N
XLogP4.60
TPSA42.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one?
The IUPAC name of 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one (CID 166641164) is 1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one?
The canonical SMILES for 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one is C1=CC(=C(C=C1CBr)CC(=O)CBr)SC(F)(F)F.
What is the InChIKey of 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one?
The InChIKey is OUTOKMZVBLSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)8(3-7)4-9(17)6-13/h1-3H,4-6H2.
What are the key properties of 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one?
1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one has a molecular weight of 406.06 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-3-(5-(bromomethyl)-2-(trifluoromethylthio)phenyl)propan-2-one is sourced from PubChem (CID 166641164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).