2-bromo-4,6-ditert-butylphenol

C14H21BrO — CID 519822

IUPAC2-bromo-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
InChIKeyDIWZVAHZEOFSLS-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.75
Rot. Bonds

About 2-bromo-4,6-ditert-butylphenol

2-bromo-4,6-ditert-butylphenol (PubChem CID 519822) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-bromo-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-bromo-4,6-ditert-butylphenol
PubChem CID519822
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name2-bromo-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
InChIKeyDIWZVAHZEOFSLS-UHFFFAOYSA-N
XLogP4.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-ditert-butylphenol?
The IUPAC name of 2-bromo-4,6-ditert-butylphenol (CID 519822) is 2-bromo-4,6-ditert-butylphenol.
What is the SMILES notation for 2-bromo-4,6-ditert-butylphenol?
The canonical SMILES for 2-bromo-4,6-ditert-butylphenol is CC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-bromo-4,6-ditert-butylphenol?
The InChIKey is DIWZVAHZEOFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3.
What are the key properties of 2-bromo-4,6-ditert-butylphenol?
2-bromo-4,6-ditert-butylphenol has a molecular weight of 285.23 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-ditert-butylphenol is sourced from PubChem (CID 519822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).