1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one

C13H17F2NO3S — CID 79850848

IUPAC1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N(C)CCS(C)(=O)=O
InChIInChI=1S/C13H17F2NO3S/c1-9(16(2)6-7-20(3,18)19)13(17)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGHCLNSPRHCBWAD-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.51
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one

1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one (PubChem CID 79850848) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one
PubChem CID79850848
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N(C)CCS(C)(=O)=O
InChIInChI=1S/C13H17F2NO3S/c1-9(16(2)6-7-20(3,18)19)13(17)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGHCLNSPRHCBWAD-UHFFFAOYSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-[methyl(2-methylpropyl)amino]propan-1-one
CID 43795734
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
1-(3,4-difluorophenyl)-2-[ethyl(propyl)amino]propan-1-one
CID 43795368
1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfonylethyl)ethanamine
CID 86866890
1-(3,4-difluorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-one
CID 63273847
2-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]-N,N-dimethylacetamide
CID 62035540
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
CID 62036685
2-[butyl-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]acetamide
CID 62053086
2-[cyclopropyl(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)propan-1-one
CID 61451909
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one (CID 79850848) is 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one is CC(C(=O)c1ccc(F)c(F)c1)N(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The InChIKey is GHCLNSPRHCBWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(16(2)6-7-20(3,18)19)13(17)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one has a molecular weight of 305.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]propan-1-one is sourced from PubChem (CID 79850848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).