2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol

C18H21BrO — CID 89409001

IUPAC2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol
SMILESCc1cccc(-c2cc(C(C)(C)C)cc(CBr)c2O)c1
InChIInChI=1S/C18H21BrO/c1-12-6-5-7-13(8-12)16-10-15(18(2,3)4)9-14(11-19)17(16)20/h5-10,20H,11H2,1-4H3
InChIKeyDZVPIOASXUYPSF-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.56
Rot. Bonds2

About 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol

2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol (PubChem CID 89409001) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol.

Molecular Properties

Compound Name2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol
PubChem CID89409001
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol
SMILESCc1cccc(-c2cc(C(C)(C)C)cc(CBr)c2O)c1
InChIInChI=1S/C18H21BrO/c1-12-6-5-7-13(8-12)16-10-15(18(2,3)4)9-14(11-19)17(16)20/h5-10,20H,11H2,1-4H3
InChIKeyDZVPIOASXUYPSF-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol?
The IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol (CID 89409001) is 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol.
What is the SMILES notation for 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol?
The canonical SMILES for 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol is Cc1cccc(-c2cc(C(C)(C)C)cc(CBr)c2O)c1.
What is the InChIKey of 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol?
The InChIKey is DZVPIOASXUYPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-12-6-5-7-13(8-12)16-10-15(18(2,3)4)9-14(11-19)17(16)20/h5-10,20H,11H2,1-4H3.
What are the key properties of 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol?
2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol has a molecular weight of 333.27 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol is sourced from PubChem (CID 89409001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).