1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

C12H12BrF3OS — CID 134616318

IUPAC1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCc1ccc(SC(F)(F)F)cc1CC(=O)CBr
InChIInChI=1S/C12H12BrF3OS/c1-2-8-3-4-11(18-12(14,15)16)6-9(8)5-10(17)7-13/h3-4,6H,2,5,7H2,1H3
InChIKeyBMMDXQOXGGUIGE-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.37
Rot. Bonds5

About 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616318) has the molecular formula C12H12BrF3OS and a molecular weight of 341.19 g/mol. Its IUPAC name is 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616318
Molecular FormulaC12H12BrF3OS
Molecular Weight341.19 g/mol
Exact Mass339.97
IUPAC Name1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCc1ccc(SC(F)(F)F)cc1CC(=O)CBr
InChIInChI=1S/C12H12BrF3OS/c1-2-8-3-4-11(18-12(14,15)16)6-9(8)5-10(17)7-13/h3-4,6H,2,5,7H2,1H3
InChIKeyBMMDXQOXGGUIGE-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
1-bromo-3-[2-iodo-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641191
1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616366
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
CID 134616753

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616318) is 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is CCc1ccc(SC(F)(F)F)cc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is BMMDXQOXGGUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3OS/c1-2-8-3-4-11(18-12(14,15)16)6-9(8)5-10(17)7-13/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 341.19 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).