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

C10H7BrClF3OS — CID 119012471

IUPAC2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(11)8(16)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-5H,1H3
InChIKeyQMRIHMWIGXNZHT-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.92
Rot. Bonds3

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

2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 119012471) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID119012471
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c1-5(11)8(16)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-5H,1H3
InChIKeyQMRIHMWIGXNZHT-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
1-[3-amino-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118815427
2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 170838189
2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
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
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 119012471) is 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1cccc(Cl)c1SC(F)(F)F.
What is the InChIKey of 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is QMRIHMWIGXNZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c1-5(11)8(16)6-3-2-4-7(12)9(6)17-10(13,14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 347.58 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 119012471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).