2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone

C9H8Cl2FNO — CID 19978465

IUPAC2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
SMILESCNc1cc(F)ccc1C(=O)C(Cl)Cl
InChIInChI=1S/C9H8Cl2FNO/c1-13-7-4-5(12)2-3-6(7)8(14)9(10)11/h2-4,9,13H,1H3
InChIKeyJLKNTULZNDOAMX-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.85
Rot. Bonds3

About 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone

2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone (PubChem CID 19978465) has the molecular formula C9H8Cl2FNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
PubChem CID19978465
Molecular FormulaC9H8Cl2FNO
Molecular Weight236.07 g/mol
Exact Mass235.00
IUPAC Name2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
SMILESCNc1cc(F)ccc1C(=O)C(Cl)Cl
InChIInChI=1S/C9H8Cl2FNO/c1-13-7-4-5(12)2-3-6(7)8(14)9(10)11/h2-4,9,13H,1H3
InChIKeyJLKNTULZNDOAMX-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The IUPAC name of 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone (CID 19978465) is 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone is CNc1cc(F)ccc1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The InChIKey is JLKNTULZNDOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO/c1-13-7-4-5(12)2-3-6(7)8(14)9(10)11/h2-4,9,13H,1H3.
What are the key properties of 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone has a molecular weight of 236.07 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone is sourced from PubChem (CID 19978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).