5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene

C11H11Br2F3OS — CID 116616493

IUPAC5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
SMILESCc1cc(Br)cc(CBr)c1OCCSC(F)(F)F
InChIInChI=1S/C11H11Br2F3OS/c1-7-4-9(13)5-8(6-12)10(7)17-2-3-18-11(14,15)16/h4-5H,2-3,6H2,1H3
InChIKeyKJLIIQNNKNDAMA-UHFFFAOYSA-N
MW408.08 g/mol
LogP5.28
Rot. Bonds5

About 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene

5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene (PubChem CID 116616493) has the molecular formula C11H11Br2F3OS and a molecular weight of 408.08 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
PubChem CID116616493
Molecular FormulaC11H11Br2F3OS
Molecular Weight408.08 g/mol
Exact Mass405.88
IUPAC Name5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
SMILESCc1cc(Br)cc(CBr)c1OCCSC(F)(F)F
InChIInChI=1S/C11H11Br2F3OS/c1-7-4-9(13)5-8(6-12)10(7)17-2-3-18-11(14,15)16/h4-5H,2-3,6H2,1H3
InChIKeyKJLIIQNNKNDAMA-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.08
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116617103
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
2-[2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]ethyl]pyridine
CID 112621371
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 116617144
N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
CID 116614949
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene (CID 116616493) is 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene is Cc1cc(Br)cc(CBr)c1OCCSC(F)(F)F.
What is the InChIKey of 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The InChIKey is KJLIIQNNKNDAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F3OS/c1-7-4-9(13)5-8(6-12)10(7)17-2-3-18-11(14,15)16/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene has a molecular weight of 408.08 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene is sourced from PubChem (CID 116616493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).