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

C11H9BrClF3OS — CID 166640502

IUPAC1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1CBr
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(13)9-3-2-8(4-7(9)5-12)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyYLPGWBYJMPTCBX-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.06
Rot. Bonds4

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

1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 166640502) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID166640502
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1CBr
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(13)9-3-2-8(4-7(9)5-12)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyYLPGWBYJMPTCBX-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
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-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (CID 166640502) is 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is YLPGWBYJMPTCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(17)10(13)9-3-2-8(4-7(9)5-12)18-11(14,15)16/h2-4,10H,5H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one has a molecular weight of 361.61 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 166640502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).