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

C10H7BrClF3OS — CID 166640439

IUPAC1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(16)8(11)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-4,8H,1H3
InChIKeyOGNAUPKPKUXIRI-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.98
Rot. Bonds3

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

1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640439) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640439
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(16)8(11)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-4,8H,1H3
InChIKeyOGNAUPKPKUXIRI-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.98
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-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 119012471
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 170837328
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-bromo-1-[3-(chloromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 131388251
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640439) is 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Br)c1cccc(Cl)c1SC(F)(F)F.
What is the InChIKey of 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is OGNAUPKPKUXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c1-5(16)8(11)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-4,8H,1H3.
What are the key properties of 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 347.58 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).