2-(2-bromo-2-phenylethyl)-1,3-benzoxazole

C15H12BrNO — CID 66458807

IUPAC2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
SMILESBrC(Cc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H12BrNO/c16-12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10H2
InChIKeyKFMDNBNGEISLJD-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.51
Rot. Bonds3

About 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole

2-(2-bromo-2-phenylethyl)-1,3-benzoxazole (PubChem CID 66458807) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
PubChem CID66458807
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
SMILESBrC(Cc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H12BrNO/c16-12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10H2
InChIKeyKFMDNBNGEISLJD-UHFFFAOYSA-N
XLogP4.51
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
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-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
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
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
CID 66459218
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole (CID 66458807) is 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole is BrC(Cc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole?
The InChIKey is KFMDNBNGEISLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10H2.
What are the key properties of 2-(2-bromo-2-phenylethyl)-1,3-benzoxazole?
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole has a molecular weight of 302.17 g/mol, XLogP of 4.51, 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-phenylethyl)-1,3-benzoxazole is sourced from PubChem (CID 66458807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).