1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone

C9H8Cl2FNO — CID 117344111

IUPAC1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C9H8Cl2FNO/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,13H,4H2,1H3
InChIKeyIGAOLVIRDFSJHA-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.53
Rot. Bonds3

About 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone

1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone (PubChem CID 117344111) has the molecular formula C9H8Cl2FNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone
PubChem CID117344111
Molecular FormulaC9H8Cl2FNO
Molecular Weight236.07 g/mol
Exact Mass235.00
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C9H8Cl2FNO/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,13H,4H2,1H3
InChIKeyIGAOLVIRDFSJHA-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Bupropion
CID 444
Bupropion Hydrochloride
CID 62884
Bupropion Hydrobromide
CID 11984562
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387
3-Cec
CID 90645581
2-(Tert-butylamino)-1-(3-chlorophenyl)butan-1-one
CID 3027752
2-(Tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
Clephedrone
CID 82100418
(S)-Bupropion
CID 667684
2-(tert-Butylamino)-4'-chloropropiophenone
CID 3031066
1-(3-Chlorophenyl)-2-(dimethylamino)propan-1-one
CID 43794735

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone (CID 117344111) is 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone?
The InChIKey is IGAOLVIRDFSJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,13H,4H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone?
1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone has a molecular weight of 236.07 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).