1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone

C12H15F2NO — CID 116562947

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C12H15F2NO/c1-3-6-15-7-10(16)11-9(13)5-4-8(2)12(11)14/h4-5,15H,3,6-7H2,1-2H3
InChIKeyVXMPOMUDAKGTJC-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.46
Rot. Bonds5

About 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone

1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone (PubChem CID 116562947) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone
PubChem CID116562947
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C12H15F2NO/c1-3-6-15-7-10(16)11-9(13)5-4-8(2)12(11)14/h4-5,15H,3,6-7H2,1-2H3
InChIKeyVXMPOMUDAKGTJC-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-methyl-3-pyridinyl)-2-(propylamino)ethanone
CID 116562759
2-cycloheptyl-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 115794245
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
1-(2,6-difluoro-3-methylphenyl)-2-(2,5-difluorophenyl)ethanone
CID 114963999
1-(2,6-difluoro-3-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 82819556
1-(6-fluoro-2,3-dimethylphenyl)propan-1-one
CID 123216967
(2,6-difluoro-3-methylphenyl)-(3,5-difluorophenyl)methanone
CID 82819637
N-(3-bromo-4-fluorophenyl)-2-(propylamino)acetamide
CID 104778142
2-(2-chlorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 82815251
N-(4-fluorophenyl)-2-(propylamino)acetamide
CID 28586343

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone (CID 116562947) is 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone is CCCNCC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone?
The InChIKey is VXMPOMUDAKGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-3-6-15-7-10(16)11-9(13)5-4-8(2)12(11)14/h4-5,15H,3,6-7H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone?
1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone has a molecular weight of 227.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone is sourced from PubChem (CID 116562947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).