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

C11H9BrClF3OS — CID 134616406

IUPAC1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c12-5-9(17)2-7-1-8(6-13)4-10(3-7)18-11(14,15)16/h1,3-4H,2,5-6H2
InChIKeyGEWFBTIXCVQTSG-UHFFFAOYSA-N
MW361.61 g/mol
LogP4.54
Rot. Bonds5

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

1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616406) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616406
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c12-5-9(17)2-7-1-8(6-13)4-10(3-7)18-11(14,15)16/h1,3-4H,2,5-6H2
InChIKeyGEWFBTIXCVQTSG-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 54.54
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-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
CID 134649146
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318
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-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616841
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616406) is 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(CCl)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is GEWFBTIXCVQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c12-5-9(17)2-7-1-8(6-13)4-10(3-7)18-11(14,15)16/h1,3-4H,2,5-6H2.
What are the key properties of 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 361.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).