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

C15H10Br2FNO — CID 114561359

IUPAC2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
SMILESFc1cccc(Br)c1C(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C15H10Br2FNO/c16-9-4-3-5-11(18)15(9)10(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,10H,8H2
InChIKeyZHURRWGMMOJOCP-UHFFFAOYSA-N
MW399.06 g/mol
LogP5.41
Rot. Bonds3

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

2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole (PubChem CID 114561359) has the molecular formula C15H10Br2FNO and a molecular weight of 399.06 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
PubChem CID114561359
Molecular FormulaC15H10Br2FNO
Molecular Weight399.06 g/mol
Exact Mass396.91
IUPAC Name2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
SMILESFc1cccc(Br)c1C(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C15H10Br2FNO/c16-9-4-3-5-11(18)15(9)10(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,10H,8H2
InChIKeyZHURRWGMMOJOCP-UHFFFAOYSA-N
XLogP5.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.06
LogP ≤ 55.41
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-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 107955370
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
1-bromo-2-[1-bromo-2-(4-bromophenyl)ethyl]-3-fluorobenzene
CID 114560967

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole (CID 114561359) is 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole is Fc1cccc(Br)c1C(Br)Cc1nc2ccccc2o1.
What is the InChIKey of 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole?
The InChIKey is ZHURRWGMMOJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FNO/c16-9-4-3-5-11(18)15(9)10(17)8-14-19-12-6-1-2-7-13(12)20-14/h1-7,10H,8H2.
What are the key properties of 2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole has a molecular weight of 399.06 g/mol, XLogP of 5.41, 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-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 114561359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).