4-bromo-1-(6-chlorohexoxy)-2-methylbenzene

C13H18BrClO — CID 63498941

IUPAC4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
SMILESCc1cc(Br)ccc1OCCCCCCCl
InChIInChI=1S/C13H18BrClO/c1-11-10-12(14)6-7-13(11)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyQLDPKMIRCOLKKS-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.94
Rot. Bonds7

About 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene

4-bromo-1-(6-chlorohexoxy)-2-methylbenzene (PubChem CID 63498941) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
PubChem CID63498941
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
SMILESCc1cc(Br)ccc1OCCCCCCCl
InChIInChI=1S/C13H18BrClO/c1-11-10-12(14)6-7-13(11)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyQLDPKMIRCOLKKS-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene (CID 63498941) is 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene is Cc1cc(Br)ccc1OCCCCCCCl.
What is the InChIKey of 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene?
The InChIKey is QLDPKMIRCOLKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-11-10-12(14)6-7-13(11)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene?
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene has a molecular weight of 305.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(6-chlorohexoxy)-2-methylbenzene is sourced from PubChem (CID 63498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).