2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole

C18H18BrNO — CID 66461842

IUPAC2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C)c(C(Br)Cc2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C18H18BrNO/c1-11-8-12(2)18(13(3)9-11)14(19)10-17-20-15-6-4-5-7-16(15)21-17/h4-9,14H,10H2,1-3H3
InChIKeyOHYQEOXGWDLRMV-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.43
Rot. Bonds3

About 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66461842) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66461842
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C)c(C(Br)Cc2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C18H18BrNO/c1-11-8-12(2)18(13(3)9-11)14(19)10-17-20-15-6-4-5-7-16(15)21-17/h4-9,14H,10H2,1-3H3
InChIKeyOHYQEOXGWDLRMV-UHFFFAOYSA-N
XLogP5.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
CID 114561359
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
CID 114031538
2-[2-(2,4-dimethylphenyl)propyl]-1,3-benzoxazole;methane
CID 142549567
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole (CID 66461842) is 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole is Cc1cc(C)c(C(Br)Cc2nc3ccccc3o2)c(C)c1.
What is the InChIKey of 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is OHYQEOXGWDLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-11-8-12(2)18(13(3)9-11)14(19)10-17-20-15-6-4-5-7-16(15)21-17/h4-9,14H,10H2,1-3H3.
What are the key properties of 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 344.25 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).