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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Related Compounds

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 87259215
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 119082013
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanone
CID 5278386
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
1,1-bis(1,3-benzoxazol-2-yl)prop-2-en-1-ol
CID 11231642
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
1-(1,3-benzoxazol-2-yl)-1-(methylamino)ethanol
CID 150066000
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone
CID 5278388
[1,3-benzoxazol-2-yl(difluoro)methyl]-(4-chlorophenyl)diazene
CID 141476146
2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
CID 10489184
4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile
CID 141354370
2-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90258875

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).