4-bromo-2,3,5-trimethylphenol

C9H11BrO — CID 3629334

IUPAC4-bromo-2,3,5-trimethylphenol
SMILESCc1cc(O)c(C)c(C)c1Br
InChIInChI=1S/C9H11BrO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3
InChIKeyKHQCLZZWQARYJF-UHFFFAOYSA-N
MW215.09 g/mol
LogP3.08
Rot. Bonds

About 4-bromo-2,3,5-trimethylphenol

4-bromo-2,3,5-trimethylphenol (PubChem CID 3629334) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-bromo-2,3,5-trimethylphenol.

Molecular Properties

Compound Name4-bromo-2,3,5-trimethylphenol
PubChem CID3629334
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name4-bromo-2,3,5-trimethylphenol
SMILESCc1cc(O)c(C)c(C)c1Br
InChIInChI=1S/C9H11BrO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3
InChIKeyKHQCLZZWQARYJF-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5-trimethylphenol?
The IUPAC name of 4-bromo-2,3,5-trimethylphenol (CID 3629334) is 4-bromo-2,3,5-trimethylphenol.
What is the SMILES notation for 4-bromo-2,3,5-trimethylphenol?
The canonical SMILES for 4-bromo-2,3,5-trimethylphenol is Cc1cc(O)c(C)c(C)c1Br.
What is the InChIKey of 4-bromo-2,3,5-trimethylphenol?
The InChIKey is KHQCLZZWQARYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3.
What are the key properties of 4-bromo-2,3,5-trimethylphenol?
4-bromo-2,3,5-trimethylphenol has a molecular weight of 215.09 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,5-trimethylphenol is sourced from PubChem (CID 3629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).