N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine

C12H18FNO2S — CID 54964315

IUPACN-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
SMILESCCS(=O)(=O)CCNC(C)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-3-17(15,16)8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyYUVDQJGTUWKRFY-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.91
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine

N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine (PubChem CID 54964315) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
PubChem CID54964315
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC NameN-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
SMILESCCS(=O)(=O)CCNC(C)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-3-17(15,16)8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyYUVDQJGTUWKRFY-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691957
(1R)-N-(2-ethylsulfonylethyl)-1-(4-fluorophenyl)ethanamine
CID 81347805
(2S)-1-ethylsulfonyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propan-2-amine
CID 97070520
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
4-ethylsulfonyl-1-(3-fluorophenyl)-N-propylbutan-1-amine
CID 65095394
1-bromo-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 83086983
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
1-(2-chloro-4-fluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780933

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine (CID 54964315) is N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine is CCS(=O)(=O)CCNC(C)c1cccc(F)c1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is YUVDQJGTUWKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-3-17(15,16)8-7-14-10(2)11-5-4-6-12(13)9-11/h4-6,9-10,14H,3,7-8H2,1-2H3.
What are the key properties of N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine?
N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 259.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 54964315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).