2-bromo-1-(3-fluorophenyl)ethanone

C8H6BrFO — CID 2737451

IUPAC2-bromo-1-(3-fluorophenyl)ethanone
SMILESO=C(CBr)c1cccc(F)c1
InChIInChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKeyITAQNNGDCNFGID-UHFFFAOYSA-N
MW217.04 g/mol
LogP2.40
Rot. Bonds2

About 2-bromo-1-(3-fluorophenyl)ethanone

2-bromo-1-(3-fluorophenyl)ethanone (PubChem CID 2737451) has the molecular formula C8H6BrFO and a molecular weight of 217.04 g/mol. Its IUPAC name is 2-bromo-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-fluorophenyl)ethanone
PubChem CID2737451
Molecular FormulaC8H6BrFO
Molecular Weight217.04 g/mol
Exact Mass215.96
IUPAC Name2-bromo-1-(3-fluorophenyl)ethanone
SMILESO=C(CBr)c1cccc(F)c1
InChIInChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKeyITAQNNGDCNFGID-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-fluorophenyl)ethanone (CID 2737451) is 2-bromo-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-fluorophenyl)ethanone is O=C(CBr)c1cccc(F)c1.
What is the InChIKey of 2-bromo-1-(3-fluorophenyl)ethanone?
The InChIKey is ITAQNNGDCNFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2.
What are the key properties of 2-bromo-1-(3-fluorophenyl)ethanone?
2-bromo-1-(3-fluorophenyl)ethanone has a molecular weight of 217.04 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 2737451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).