1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C12H17F2NO2S — CID 63192091

IUPAC1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3
InChIKeyYJSNXQLVBSBYTR-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.05
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 63192091) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID63192091
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3
InChIKeyYJSNXQLVBSBYTR-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 66423448
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65095652
1-(3-fluoro-5-methylphenyl)-N-methyl-2-methylsulfonylethanamine
CID 105016325
1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820928
[1-(3-fluoro-5-methylphenyl)-3-methylsulfonylpropyl]hydrazine
CID 114984862
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114026984

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 63192091) is 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is YJSNXQLVBSBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 63192091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).