1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone

C9H8BrClFNO — CID 84811944

IUPAC1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-13-4-9(14)5-2-6(10)7(11)3-8(5)12/h2-3,13H,4H2,1H3
InChIKeyIXYIVRRQPYCTSG-UHFFFAOYSA-N
MW280.52 g/mol
LogP2.64
Rot. Bonds3

About 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone

1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone (PubChem CID 84811944) has the molecular formula C9H8BrClFNO and a molecular weight of 280.52 g/mol. Its IUPAC name is 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone
PubChem CID84811944
Molecular FormulaC9H8BrClFNO
Molecular Weight280.52 g/mol
Exact Mass278.95
IUPAC Name1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-13-4-9(14)5-2-6(10)7(11)3-8(5)12/h2-3,13H,4H2,1H3
InChIKeyIXYIVRRQPYCTSG-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone (CID 84811944) is 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(Br)c(Cl)cc1F.
What is the InChIKey of 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone?
The InChIKey is IXYIVRRQPYCTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO/c1-13-4-9(14)5-2-6(10)7(11)3-8(5)12/h2-3,13H,4H2,1H3.
What are the key properties of 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone?
1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone has a molecular weight of 280.52 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 84811944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).