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

C11H9BrClF3OS — CID 134618785

IUPAC2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(12)10(17)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,6H,5H2,1H3
InChIKeyOWRBRXABBVDGGX-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.00
Rot. Bonds4

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

2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134618785) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134618785
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(12)10(17)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,6H,5H2,1H3
InChIKeyOWRBRXABBVDGGX-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

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
2-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346292
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134618785) is 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1cc(CCl)cc(SC(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is OWRBRXABBVDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(12)10(17)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-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 2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134618785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).