1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H7BrClF3OS — CID 134616251

IUPAC1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1c(Cl)cccc1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c11-5-6(16)4-7-8(12)2-1-3-9(7)17-10(13,14)15/h1-3H,4-5H2
InChIKeyRXXHVXVWSVLENY-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.46
Rot. Bonds4

About 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616251) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616251
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1c(Cl)cccc1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c11-5-6(16)4-7-8(12)2-1-3-9(7)17-10(13,14)15/h1-3H,4-5H2
InChIKeyRXXHVXVWSVLENY-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.46
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-3-[2-fluoro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641353
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616528
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-(2-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)propan-2-one
CID 66143656
1-(2,6-dichlorophenyl)-5,5,5-trifluoropentan-2-one
CID 64567976
1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
CID 166642088
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616251) is 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CBr)Cc1c(Cl)cccc1SC(F)(F)F.
What is the InChIKey of 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is RXXHVXVWSVLENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c11-5-6(16)4-7-8(12)2-1-3-9(7)17-10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 347.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).