1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine

C13H20FNO2S — CID 84596035

IUPAC1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NC(C)c1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-4-18(16,17)9-10(2)15-11(3)12-6-5-7-13(14)8-12/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyYDOACCAHUZOBNG-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.30
Rot. Bonds6

About 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine

1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine (PubChem CID 84596035) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine
PubChem CID84596035
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NC(C)c1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-4-18(16,17)9-10(2)15-11(3)12-6-5-7-13(14)8-12/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyYDOACCAHUZOBNG-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine?
The IUPAC name of 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine (CID 84596035) is 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine is CCS(=O)(=O)CC(C)NC(C)c1cccc(F)c1.
What is the InChIKey of 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine?
The InChIKey is YDOACCAHUZOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-4-18(16,17)9-10(2)15-11(3)12-6-5-7-13(14)8-12/h5-8,10-11,15H,4,9H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine?
1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine has a molecular weight of 273.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine is sourced from PubChem (CID 84596035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).