2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one

C10H7Br2F3OS — CID 134618668

IUPAC2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(Br)cccc1SC(F)(F)F
InChIInChI=1S/C10H7Br2F3OS/c1-5(11)9(16)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-5H,1H3
InChIKeyNTLPRKVUXDKDDR-UHFFFAOYSA-N
MW392.03 g/mol
LogP5.03
Rot. Bonds3

About 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one

2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134618668) has the molecular formula C10H7Br2F3OS and a molecular weight of 392.03 g/mol. Its IUPAC name is 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134618668
Molecular FormulaC10H7Br2F3OS
Molecular Weight392.03 g/mol
Exact Mass389.85
IUPAC Name2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(Br)cccc1SC(F)(F)F
InChIInChI=1S/C10H7Br2F3OS/c1-5(11)9(16)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-5H,1H3
InChIKeyNTLPRKVUXDKDDR-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.03
LogP ≤ 55.03
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-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 170838189
2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134617024
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 119012471
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134618668) is 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1c(Br)cccc1SC(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is NTLPRKVUXDKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3OS/c1-5(11)9(16)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 392.03 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134618668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).