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

C11H9BrClF3OS — CID 134615823

IUPAC1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(12)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyRZSLQWVHMZYUDO-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.06
Rot. Bonds4

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

1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134615823) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134615823
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(CCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(12)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyRZSLQWVHMZYUDO-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

2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
CID 131256210
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118854842
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 165342727

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134615823) is 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Br)c1cc(CCl)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is RZSLQWVHMZYUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(17)10(12)8-2-7(5-13)3-9(4-8)18-11(14,15)16/h2-4,10H,5H2,1H3.
What are the key properties of 1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-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-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134615823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).