2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

C13H16BrF3OS — CID 70447172

IUPAC2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(SCC(F)(F)F)cc1OCCCCBr
InChIInChI=1S/C13H16BrF3OS/c1-10-4-5-11(19-9-13(15,16)17)8-12(10)18-7-3-2-6-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeySAVBRYUUCOJQJM-UHFFFAOYSA-N
MW357.24 g/mol
LogP5.20
Rot. Bonds7

About 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 70447172) has the molecular formula C13H16BrF3OS and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID70447172
Molecular FormulaC13H16BrF3OS
Molecular Weight357.24 g/mol
Exact Mass356.01
IUPAC Name2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(SCC(F)(F)F)cc1OCCCCBr
InChIInChI=1S/C13H16BrF3OS/c1-10-4-5-11(19-9-13(15,16)17)8-12(10)18-7-3-2-6-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeySAVBRYUUCOJQJM-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.24
LogP ≤ 55.20
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

3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 135278603
4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene
CID 122548228
2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde
CID 57013164
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
CID 79130161
4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 70447172) is 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1ccc(SCC(F)(F)F)cc1OCCCCBr.
What is the InChIKey of 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is SAVBRYUUCOJQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3OS/c1-10-4-5-11(19-9-13(15,16)17)8-12(10)18-7-3-2-6-14/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 357.24 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 70447172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).