2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole

C15H11BrClNO — CID 66461939

IUPAC2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)c1ccccc1Br
InChIInChI=1S/C15H11BrClNO/c16-11-6-2-1-5-10(11)12(17)9-15-18-13-7-3-4-8-14(13)19-15/h1-8,12H,9H2
InChIKeyTVYDLJROAPNEPB-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.11
Rot. Bonds3

About 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole

2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole (PubChem CID 66461939) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
PubChem CID66461939
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)c1ccccc1Br
InChIInChI=1S/C15H11BrClNO/c16-11-6-2-1-5-10(11)12(17)9-15-18-13-7-3-4-8-14(13)19-15/h1-8,12H,9H2
InChIKeyTVYDLJROAPNEPB-UHFFFAOYSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bromophenyl)-2-chloroethyl]-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-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342
2-[2-chloro-2-(2,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461340
2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459737
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459118
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66459124
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80642429
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
CID 114561359
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66461542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole (CID 66461939) is 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole is ClC(Cc1nc2ccccc2o1)c1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole?
The InChIKey is TVYDLJROAPNEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-11-6-2-1-5-10(11)12(17)9-15-18-13-7-3-4-8-14(13)19-15/h1-8,12H,9H2.
What are the key properties of 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole?
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole has a molecular weight of 336.62 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).