1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene

C14H19Br2ClO — CID 114246885

IUPAC1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene
SMILESCCCCC(C)C(Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H19Br2ClO/c1-4-5-6-9(2)13(16)11-7-10(17)8-12(15)14(11)18-3/h7-9,13H,4-6H2,1-3H3
InChIKeyZYKCCARPXDFIAF-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.37
Rot. Bonds6

About 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene

1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene (PubChem CID 114246885) has the molecular formula C14H19Br2ClO and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene
PubChem CID114246885
Molecular FormulaC14H19Br2ClO
Molecular Weight398.57 g/mol
Exact Mass395.95
IUPAC Name1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene
SMILESCCCCC(C)C(Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H19Br2ClO/c1-4-5-6-9(2)13(16)11-7-10(17)8-12(15)14(11)18-3/h7-9,13H,4-6H2,1-3H3
InChIKeyZYKCCARPXDFIAF-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene 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-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene?
The IUPAC name of 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene (CID 114246885) is 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene.
What is the SMILES notation for 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene?
The canonical SMILES for 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene is CCCCC(C)C(Br)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene?
The InChIKey is ZYKCCARPXDFIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2ClO/c1-4-5-6-9(2)13(16)11-7-10(17)8-12(15)14(11)18-3/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene?
1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene has a molecular weight of 398.57 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-bromo-2-methylhexyl)-5-chloro-2-methoxybenzene is sourced from PubChem (CID 114246885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).