1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C13H20FNO2S — CID 63192134

IUPAC1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H20FNO2S/c1-10-9-11(6-7-12(10)14)13(15-2)5-4-8-18(3,16)17/h6-7,9,13,15H,4-5,8H2,1-3H3
InChIKeyMMJMZPKKDGZBDB-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.22
Rot. Bonds6

About 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 63192134) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID63192134
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H20FNO2S/c1-10-9-11(6-7-12(10)14)13(15-2)5-4-8-18(3,16)17/h6-7,9,13,15H,4-5,8H2,1-3H3
InChIKeyMMJMZPKKDGZBDB-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(4-fluoro-3-methylphenyl)-N-methylheptan-1-amine
CID 63413897
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
[1-(3,4-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290819
1-(4-fluoro-3-methylphenyl)-N-methylpropan-1-amine
CID 60929376
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 63192134) is 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is MMJMZPKKDGZBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-10-9-11(6-7-12(10)14)13(15-2)5-4-8-18(3,16)17/h6-7,9,13,15H,4-5,8H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 273.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 63192134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).