4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine

C13H18F3NO2S — CID 65095652

IUPAC4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-20(18,19)6-4-5-12(17-2)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3
InChIKeyACWWKMLIELBGAR-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.58
Rot. Bonds7

About 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine

4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine (PubChem CID 65095652) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
PubChem CID65095652
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-20(18,19)6-4-5-12(17-2)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3
InChIKeyACWWKMLIELBGAR-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 66423448
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 62603368
[1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105310908
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
5-methyl-N-propyl-1-(3,4,5-trifluorophenyl)hexan-1-amine
CID 83161134
1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 115865174
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
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(4-fluoro-3,5-dimethylphenyl)-N-methyldecan-1-amine
CID 65448790

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine (CID 65095652) is 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine is CCS(=O)(=O)CCCC(NC)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The InChIKey is ACWWKMLIELBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-20(18,19)6-4-5-12(17-2)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 65095652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).