1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone

C9H8ClF2NO — CID 84787100

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF2NO/c1-13-4-9(14)5-2-8(12)6(10)3-7(5)11/h2-3,13H,4H2,1H3
InChIKeyAOYIDLVKDQAAFM-UHFFFAOYSA-N
MW219.62 g/mol
LogP2.02
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone

1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone (PubChem CID 84787100) has the molecular formula C9H8ClF2NO and a molecular weight of 219.62 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
PubChem CID84787100
Molecular FormulaC9H8ClF2NO
Molecular Weight219.62 g/mol
Exact Mass219.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF2NO/c1-13-4-9(14)5-2-8(12)6(10)3-7(5)11/h2-3,13H,4H2,1H3
InChIKeyAOYIDLVKDQAAFM-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 52.02
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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Related Compounds

1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanone
CID 84784327
1-(4-bromo-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84807262
1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
CID 117108354
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
1-(2-bromo-4,5-difluorophenyl)-2-(methylamino)ethanone
CID 117414294
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(methylamino)ethanone
CID 117315976
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(5-bromo-2-chloro-3-fluorophenyl)-2-(methylamino)ethanone
CID 117450498
1-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 84695079
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
CID 114974728

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone (CID 84787100) is 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone?
The InChIKey is AOYIDLVKDQAAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO/c1-13-4-9(14)5-2-8(12)6(10)3-7(5)11/h2-3,13H,4H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone?
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone has a molecular weight of 219.62 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 84787100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).