1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol

C13H15BrCl2O2 — CID 107659884

IUPAC1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol
SMILESOC1(COc2cc(Cl)c(Br)cc2Cl)CCCCC1
InChIInChI=1S/C13H15BrCl2O2/c14-9-6-11(16)12(7-10(9)15)18-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2
InChIKeyLFNFTMJUXFOVCD-UHFFFAOYSA-N
MW354.07 g/mol
LogP4.83
Rot. Bonds3

About 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol

1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol (PubChem CID 107659884) has the molecular formula C13H15BrCl2O2 and a molecular weight of 354.07 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol
PubChem CID107659884
Molecular FormulaC13H15BrCl2O2
Molecular Weight354.07 g/mol
Exact Mass351.96
IUPAC Name1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol
SMILESOC1(COc2cc(Cl)c(Br)cc2Cl)CCCCC1
InChIInChI=1S/C13H15BrCl2O2/c14-9-6-11(16)12(7-10(9)15)18-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2
InChIKeyLFNFTMJUXFOVCD-UHFFFAOYSA-N
XLogP4.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.07
LogP ≤ 54.83
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-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol (CID 107659884) is 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol is OC1(COc2cc(Cl)c(Br)cc2Cl)CCCCC1.
What is the InChIKey of 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol?
The InChIKey is LFNFTMJUXFOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O2/c14-9-6-11(16)12(7-10(9)15)18-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2.
What are the key properties of 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol?
1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol has a molecular weight of 354.07 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 107659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).