1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine

C12H17F2NO2S — CID 79724994

IUPAC1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine
SMILESCCNC(CS(C)(=O)=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-4-15-12(7-18(3,16)17)9-5-8(2)10(13)6-11(9)14/h5-6,12,15H,4,7H2,1-3H3
InChIKeyIIKHHZRJCOSNIO-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.97
Rot. Bonds5

About 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine

1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine (PubChem CID 79724994) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine
PubChem CID79724994
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine
SMILESCCNC(CS(C)(=O)=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-4-15-12(7-18(3,16)17)9-5-8(2)10(13)6-11(9)14/h5-6,12,15H,4,7H2,1-3H3
InChIKeyIIKHHZRJCOSNIO-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(4-fluoro-2,6-dimethylphenyl)-2-methylsulfonylethanamine
CID 106878162
1-(2,5-dimethylphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 55110466
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845535
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 79726305
1-(2,4-difluoro-5-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 79725643
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 79726732
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-phenylpropan-1-amine
CID 115794160
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 81045137
2-(2-bromophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-ethylethanamine
CID 115787263
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-methylsulfonylethanamine
CID 106647936
N-ethyl-1-(2-fluoro-4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848474
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylpentan-1-amine
CID 79724625

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine (CID 79724994) is 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine is CCNC(CS(C)(=O)=O)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine?
The InChIKey is IIKHHZRJCOSNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-4-15-12(7-18(3,16)17)9-5-8(2)10(13)6-11(9)14/h5-6,12,15H,4,7H2,1-3H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine?
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine has a molecular weight of 277.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine is sourced from PubChem (CID 79724994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).