1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one

C11H9BrClF3OS — CID 118826727

IUPAC1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(CBr)cc1SC(F)(F)F
InChIInChI=1S/C11H9BrClF3OS/c1-6(13)10(17)8-3-2-7(5-12)4-9(8)18-11(14,15)16/h2-4,6H,5H2,1H3
InChIKeyPZRXQEDVVSNGMG-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.00
Rot. Bonds4

About 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one

1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one (PubChem CID 118826727) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
PubChem CID118826727
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(CBr)cc1SC(F)(F)F
InChIInChI=1S/C11H9BrClF3OS/c1-6(13)10(17)8-3-2-7(5-12)4-9(8)18-11(14,15)16/h2-4,6H,5H2,1H3
InChIKeyPZRXQEDVVSNGMG-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.00
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

2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
CID 131382999
1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-[3-amino-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118815427
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134617024
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one (CID 118826727) is 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(CBr)cc1SC(F)(F)F.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The InChIKey is PZRXQEDVVSNGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(13)10(17)8-3-2-7(5-12)4-9(8)18-11(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one has a molecular weight of 361.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 118826727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).