2-[bromo(difluoro)methyl]-1,3-benzoxazole

C8H4BrF2NO — CID 10681971

IUPAC2-[bromo(difluoro)methyl]-1,3-benzoxazole
SMILESFC(F)(Br)c1nc2ccccc2o1
InChIInChI=1S/C8H4BrF2NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
InChIKeyQJYISAVBXVIYNO-UHFFFAOYSA-N
MW248.03 g/mol
LogP3.27
Rot. Bonds1

About 2-[bromo(difluoro)methyl]-1,3-benzoxazole

2-[bromo(difluoro)methyl]-1,3-benzoxazole (PubChem CID 10681971) has the molecular formula C8H4BrF2NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1,3-benzoxazole
PubChem CID10681971
Molecular FormulaC8H4BrF2NO
Molecular Weight248.03 g/mol
Exact Mass246.94
IUPAC Name2-[bromo(difluoro)methyl]-1,3-benzoxazole
SMILESFC(F)(Br)c1nc2ccccc2o1
InChIInChI=1S/C8H4BrF2NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
InChIKeyQJYISAVBXVIYNO-UHFFFAOYSA-N
XLogP3.27
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[bromo(difluoro)methyl]-1,3-benzoxazole (CID 10681971) is 2-[bromo(difluoro)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1,3-benzoxazole is FC(F)(Br)c1nc2ccccc2o1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1,3-benzoxazole?
The InChIKey is QJYISAVBXVIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H.
What are the key properties of 2-[bromo(difluoro)methyl]-1,3-benzoxazole?
2-[bromo(difluoro)methyl]-1,3-benzoxazole has a molecular weight of 248.03 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-1,3-benzoxazole is sourced from PubChem (CID 10681971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).