2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone

C9H5BrFNO2 — CID 130938708

IUPAC2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone
SMILESO=C(CBr)c1cccc2nc(F)oc12
InChIInChI=1S/C9H5BrFNO2/c10-4-7(13)5-2-1-3-6-8(5)14-9(11)12-6/h1-3H,4H2
InChIKeyCHEMFOARQWFNLG-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.54
Rot. Bonds2

About 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone

2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone (PubChem CID 130938708) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone
PubChem CID130938708
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone
SMILESO=C(CBr)c1cccc2nc(F)oc12
InChIInChI=1S/C9H5BrFNO2/c10-4-7(13)5-2-1-3-6-8(5)14-9(11)12-6/h1-3H,4H2
InChIKeyCHEMFOARQWFNLG-UHFFFAOYSA-N
XLogP2.54
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
CID 131319792
2-bromo-1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 131465086
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
CID 130792934
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone
CID 53421986
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
CID 107526450
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone (CID 130938708) is 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone is O=C(CBr)c1cccc2nc(F)oc12.
What is the InChIKey of 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone?
The InChIKey is CHEMFOARQWFNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-4-7(13)5-2-1-3-6-8(5)14-9(11)12-6/h1-3H,4H2.
What are the key properties of 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone?
2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone has a molecular weight of 258.05 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone is sourced from PubChem (CID 130938708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).