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

C15H11BrClNO — CID 66461240

IUPAC2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
SMILESClc1ccc(C(Br)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11BrClNO/c16-12(10-5-7-11(17)8-6-10)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2
InChIKeyBFOQOVFLOAKSLS-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.16
Rot. Bonds3

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

2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole (PubChem CID 66461240) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
PubChem CID66461240
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
SMILESClc1ccc(C(Br)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11BrClNO/c16-12(10-5-7-11(17)8-6-10)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2
InChIKeyBFOQOVFLOAKSLS-UHFFFAOYSA-N
XLogP5.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.16
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-phenylethyl)-1,3-benzoxazole
CID 66458807
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-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80641088
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
CID 114561359
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289
4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
CID 67403844
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole (CID 66461240) is 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole is Clc1ccc(C(Br)Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole?
The InChIKey is BFOQOVFLOAKSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-12(10-5-7-11(17)8-6-10)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2.
What are the key properties of 2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole has a molecular weight of 336.62 g/mol, XLogP of 5.16, 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-(4-chlorophenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).