1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine

C12H17ClFNO2S — CID 55144368

IUPAC1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine
SMILESCNC(CCS(C)(=O)=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-15-11(5-6-18(2,16)17)7-9-3-4-10(14)8-12(9)13/h3-4,8,11,15H,5-7H2,1-2H3
InChIKeyQLGIVQZPJQHKHV-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine

1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine (PubChem CID 55144368) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine
PubChem CID55144368
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine
SMILESCNC(CCS(C)(=O)=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-15-11(5-6-18(2,16)17)7-9-3-4-10(14)8-12(9)13/h3-4,8,11,15H,5-7H2,1-2H3
InChIKeyQLGIVQZPJQHKHV-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine (CID 55144368) is 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine is CNC(CCS(C)(=O)=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine?
The InChIKey is QLGIVQZPJQHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-15-11(5-6-18(2,16)17)7-9-3-4-10(14)8-12(9)13/h3-4,8,11,15H,5-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine?
1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine has a molecular weight of 293.79 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 55144368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).