4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol

C16H14BrCl2NO — CID 107678955

IUPAC4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(NC2CC(c3cccc(Br)c3)C2)cc1Cl
InChIInChI=1S/C16H14BrCl2NO/c17-11-3-1-2-9(4-11)10-5-12(6-10)20-13-7-14(18)16(21)15(19)8-13/h1-4,7-8,10,12,20-21H,5-6H2
InChIKeyUUELFUAQTGOMJM-UHFFFAOYSA-N
MW387.10 g/mol
LogP5.82
Rot. Bonds3

About 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol

4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol (PubChem CID 107678955) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
PubChem CID107678955
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC Name4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(NC2CC(c3cccc(Br)c3)C2)cc1Cl
InChIInChI=1S/C16H14BrCl2NO/c17-11-3-1-2-9(4-11)10-5-12(6-10)20-13-7-14(18)16(21)15(19)8-13/h1-4,7-8,10,12,20-21H,5-6H2
InChIKeyUUELFUAQTGOMJM-UHFFFAOYSA-N
XLogP5.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.10
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol?
The IUPAC name of 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol (CID 107678955) is 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol.
What is the SMILES notation for 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol?
The canonical SMILES for 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol is Oc1c(Cl)cc(NC2CC(c3cccc(Br)c3)C2)cc1Cl.
What is the InChIKey of 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol?
The InChIKey is UUELFUAQTGOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO/c17-11-3-1-2-9(4-11)10-5-12(6-10)20-13-7-14(18)16(21)15(19)8-13/h1-4,7-8,10,12,20-21H,5-6H2.
What are the key properties of 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol?
4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol has a molecular weight of 387.10 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol is sourced from PubChem (CID 107678955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).