3-acetyl-5-bromo-2-fluorobenzonitrile

C9H5BrFNO — CID 59022810

IUPAC3-acetyl-5-bromo-2-fluorobenzonitrile
SMILESCC(=O)c1cc(Br)cc(C#N)c1F
InChIInChI=1S/C9H5BrFNO/c1-5(13)8-3-7(10)2-6(4-12)9(8)11/h2-3H,1H3
InChIKeyGGDFLPNYUGQWLV-UHFFFAOYSA-N
MW242.05 g/mol
LogP2.66
Rot. Bonds1

About 3-acetyl-5-bromo-2-fluorobenzonitrile

3-acetyl-5-bromo-2-fluorobenzonitrile (PubChem CID 59022810) has the molecular formula C9H5BrFNO and a molecular weight of 242.05 g/mol. Its IUPAC name is 3-acetyl-5-bromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-bromo-2-fluorobenzonitrile
PubChem CID59022810
Molecular FormulaC9H5BrFNO
Molecular Weight242.05 g/mol
Exact Mass240.95
IUPAC Name3-acetyl-5-bromo-2-fluorobenzonitrile
SMILESCC(=O)c1cc(Br)cc(C#N)c1F
InChIInChI=1S/C9H5BrFNO/c1-5(13)8-3-7(10)2-6(4-12)9(8)11/h2-3H,1H3
InChIKeyGGDFLPNYUGQWLV-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-bromo-2-fluorobenzonitrile?
The IUPAC name of 3-acetyl-5-bromo-2-fluorobenzonitrile (CID 59022810) is 3-acetyl-5-bromo-2-fluorobenzonitrile.
What is the SMILES notation for 3-acetyl-5-bromo-2-fluorobenzonitrile?
The canonical SMILES for 3-acetyl-5-bromo-2-fluorobenzonitrile is CC(=O)c1cc(Br)cc(C#N)c1F.
What is the InChIKey of 3-acetyl-5-bromo-2-fluorobenzonitrile?
The InChIKey is GGDFLPNYUGQWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO/c1-5(13)8-3-7(10)2-6(4-12)9(8)11/h2-3H,1H3.
What are the key properties of 3-acetyl-5-bromo-2-fluorobenzonitrile?
3-acetyl-5-bromo-2-fluorobenzonitrile has a molecular weight of 242.05 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-bromo-2-fluorobenzonitrile is sourced from PubChem (CID 59022810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).