3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride

C12H9BrFNO2 — CID 162401622

IUPAC3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride
SMILESO=C(F)CCc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrFNO2/c13-9-3-1-8(2-4-9)10-7-15-12(17-10)6-5-11(14)16/h1-4,7H,5-6H2
InChIKeyGQNYNDYYDZRVLH-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.53
Rot. Bonds4

About 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride

3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride (PubChem CID 162401622) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride
PubChem CID162401622
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride
SMILESO=C(F)CCc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrFNO2/c13-9-3-1-8(2-4-9)10-7-15-12(17-10)6-5-11(14)16/h1-4,7H,5-6H2
InChIKeyGQNYNDYYDZRVLH-UHFFFAOYSA-N
XLogP3.53
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride?
The IUPAC name of 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride (CID 162401622) is 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride?
The canonical SMILES for 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride is O=C(F)CCc1ncc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride?
The InChIKey is GQNYNDYYDZRVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c13-9-3-1-8(2-4-9)10-7-15-12(17-10)6-5-11(14)16/h1-4,7H,5-6H2.
What are the key properties of 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride?
3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride has a molecular weight of 298.11 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride is sourced from PubChem (CID 162401622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).