1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

C11H9BrClF3OS — CID 166640557

IUPAC1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(CBr)c1SC(F)(F)F
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3
InChIKeyPAWGQLSHAHQUNZ-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.06
Rot. Bonds4

About 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 166640557) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID166640557
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(CBr)c1SC(F)(F)F
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3
InChIKeyPAWGQLSHAHQUNZ-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-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 170837328

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (CID 166640557) is 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cccc(CBr)c1SC(F)(F)F.
What is the InChIKey of 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is PAWGQLSHAHQUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
1-[3-(bromomethyl)-2-(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-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 166640557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).