1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol

C20H13BrCl4F2O2 — CID 158618289

IUPAC1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol
SMILESCc1ccc(Cl)c(O)c1F.Cc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1F
InChIInChI=1S/C13H7BrCl3FO.C7H6ClFO/c1-6-2-3-9(16)13(12(6)18)19-10-5-7(15)4-8(14)11(10)17;1-4-2-3-5(8)7(10)6(4)9/h2-5H,1H3;2-3,10H,1H3
InChIKeyHXQZVEOTJXCEOO-UHFFFAOYSA-N
MW545.03 g/mol
LogP9.14
Rot. Bonds2

About 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol

1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol (PubChem CID 158618289) has the molecular formula C20H13BrCl4F2O2 and a molecular weight of 545.03 g/mol. Its IUPAC name is 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol.

Molecular Properties

Compound Name1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol
PubChem CID158618289
Molecular FormulaC20H13BrCl4F2O2
Molecular Weight545.03 g/mol
Exact Mass541.88
IUPAC Name1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol
SMILESCc1ccc(Cl)c(O)c1F.Cc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1F
InChIInChI=1S/C13H7BrCl3FO.C7H6ClFO/c1-6-2-3-9(16)13(12(6)18)19-10-5-7(15)4-8(14)11(10)17;1-4-2-3-5(8)7(10)6(4)9/h2-5H,1H3;2-3,10H,1H3
InChIKeyHXQZVEOTJXCEOO-UHFFFAOYSA-N
XLogP9.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol?
The IUPAC name of 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol (CID 158618289) is 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol.
What is the SMILES notation for 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol?
The canonical SMILES for 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol is Cc1ccc(Cl)c(O)c1F.Cc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1F.
What is the InChIKey of 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol?
The InChIKey is HXQZVEOTJXCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3FO.C7H6ClFO/c1-6-2-3-9(16)13(12(6)18)19-10-5-7(15)4-8(14)11(10)17;1-4-2-3-5(8)7(10)6(4)9/h2-5H,1H3;2-3,10H,1H3.
What are the key properties of 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol?
1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol has a molecular weight of 545.03 g/mol, XLogP of 9.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol is sourced from PubChem (CID 158618289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).