1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone

C9H9BrFNO — CID 83722507

IUPAC1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H9BrFNO/c1-12-5-9(13)7-3-2-6(10)4-8(7)11/h2-4,12H,5H2,1H3
InChIKeyIDDDMZXDYQHEHZ-UHFFFAOYSA-N
MW246.08 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone

1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone (PubChem CID 83722507) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone
PubChem CID83722507
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H9BrFNO/c1-12-5-9(13)7-3-2-6(10)4-8(7)11/h2-4,12H,5H2,1H3
InChIKeyIDDDMZXDYQHEHZ-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone (CID 83722507) is 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone is CNCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone?
The InChIKey is IDDDMZXDYQHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO/c1-12-5-9(13)7-3-2-6(10)4-8(7)11/h2-4,12H,5H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone?
1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone has a molecular weight of 246.08 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 83722507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).