1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

C10H7BrClF3OS — CID 166640577

IUPAC1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(Br)ccc1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(16)9(12)7-4-6(11)2-3-8(7)17-10(13,14)15/h2-4,9H,1H3
InChIKeyPDFBWJZANAXZKB-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.93
Rot. Bonds3

About 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 166640577) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID166640577
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(Br)ccc1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(16)9(12)7-4-6(11)2-3-8(7)17-10(13,14)15/h2-4,9H,1H3
InChIKeyPDFBWJZANAXZKB-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
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-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (CID 166640577) is 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cc(Br)ccc1SC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is PDFBWJZANAXZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c1-5(16)9(12)7-4-6(11)2-3-8(7)17-10(13,14)15/h2-4,9H,1H3.
What are the key properties of 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one has a molecular weight of 347.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 166640577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).