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

C13H20FNO2S — CID 65093407

IUPAC3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCc1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-2-18(16,17)10-4-8-15-9-7-12-5-3-6-13(14)11-12/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyVSJMYEJOTLOLAV-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.78
Rot. Bonds8

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

3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 65093407) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
PubChem CID65093407
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCc1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-2-18(16,17)10-4-8-15-9-7-12-5-3-6-13(14)11-12/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyVSJMYEJOTLOLAV-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 807610
N-(2-((bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-3-phenylpropan-1-amine
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(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
1-{2-[(3-Fluorobenzyl)sulfonyl]ethyl}pyrrolidine
CID 73053531
2-[(4-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053532
1-[2-[(4-Fluorophenyl)methylsulfonyl]ethyl]pyrrolidine
CID 73053534
N'-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
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CID 76325539

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine (CID 65093407) is 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine is CCS(=O)(=O)CCCNCCc1cccc(F)c1.
What is the InChIKey of 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is VSJMYEJOTLOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-2-18(16,17)10-4-8-15-9-7-12-5-3-6-13(14)11-12/h3,5-6,11,15H,2,4,7-10H2,1H3.
What are the key properties of 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 273.37 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).