[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene

C12H13Br2F3S — CID 116628065

IUPAC[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene
SMILESFC(F)(F)SCCC(CBr)(CBr)c1ccccc1
InChIInChI=1S/C12H13Br2F3S/c13-8-11(9-14,6-7-18-12(15,16)17)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyVQYZYYKJSLVEFY-UHFFFAOYSA-N
MW406.11 g/mol
LogP5.36
Rot. Bonds6

About [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene

[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene (PubChem CID 116628065) has the molecular formula C12H13Br2F3S and a molecular weight of 406.11 g/mol. Its IUPAC name is [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene
PubChem CID116628065
Molecular FormulaC12H13Br2F3S
Molecular Weight406.11 g/mol
Exact Mass403.91
IUPAC Name[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene
SMILESFC(F)(F)SCCC(CBr)(CBr)c1ccccc1
InChIInChI=1S/C12H13Br2F3S/c13-8-11(9-14,6-7-18-12(15,16)17)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyVQYZYYKJSLVEFY-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.11
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene?
The IUPAC name of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene (CID 116628065) is [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene.
What is the SMILES notation for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene?
The canonical SMILES for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene is FC(F)(F)SCCC(CBr)(CBr)c1ccccc1.
What is the InChIKey of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene?
The InChIKey is VQYZYYKJSLVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F3S/c13-8-11(9-14,6-7-18-12(15,16)17)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene?
[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene has a molecular weight of 406.11 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]benzene is sourced from PubChem (CID 116628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).