1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene

C15H21Br2ClO — CID 112592559

IUPAC1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)OCCC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C15H21Br2ClO/c1-14(2,3)19-9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyLABQIISENWACRG-UHFFFAOYSA-N
MW412.59 g/mol
LogP5.57
Rot. Bonds6

About 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene

1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene (PubChem CID 112592559) has the molecular formula C15H21Br2ClO and a molecular weight of 412.59 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
PubChem CID112592559
Molecular FormulaC15H21Br2ClO
Molecular Weight412.59 g/mol
Exact Mass409.96
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)OCCC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C15H21Br2ClO/c1-14(2,3)19-9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyLABQIISENWACRG-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene (CID 112592559) is 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene is CC(C)(C)OCCC(CBr)(CBr)c1ccccc1Cl.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene?
The InChIKey is LABQIISENWACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2ClO/c1-14(2,3)19-9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene?
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene has a molecular weight of 412.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 112592559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).