1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone

C13H17F2NOS — CID 112662119

IUPAC1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
SMILESCSCC(C)N(C)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NOS/c1-9(8-18-3)16(2)7-13(17)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyAEYUMPPVXLKUAK-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.83
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone

1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone (PubChem CID 112662119) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
PubChem CID112662119
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
SMILESCSCC(C)N(C)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NOS/c1-9(8-18-3)16(2)7-13(17)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyAEYUMPPVXLKUAK-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62333770
1-(3-fluoro-4-methoxyphenyl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 61452057
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-[2-methylpropyl(pentan-3-yl)amino]ethanone
CID 79491183
3-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]-N,2-dimethylpropanamide
CID 106916614
1-(2-chlorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
CID 112662106
4-bromo-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692087
2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1-methylpyrrol-2-yl)ethanone
CID 112692203
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
1-(3,4-difluorophenyl)-2-[methyl(2-methylpropyl)amino]propan-1-one
CID 43795734

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone (CID 112662119) is 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone is CSCC(C)N(C)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone?
The InChIKey is AEYUMPPVXLKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-9(8-18-3)16(2)7-13(17)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone?
1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone has a molecular weight of 273.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone is sourced from PubChem (CID 112662119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).