(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone

C13H14F3NO3S — CID 121164314

IUPAC(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)C1CN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO3S/c1-2-21(19,20)11-7-17(8-11)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8H2,1H3
InChIKeyIVLYUNLAUOGQRP-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.96
Rot. Bonds3

About (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone

(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 121164314) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID121164314
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)C1CN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO3S/c1-2-21(19,20)11-7-17(8-11)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8H2,1H3
InChIKeyIVLYUNLAUOGQRP-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55747004
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 121164314) is (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone is CCS(=O)(=O)C1CN(C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is IVLYUNLAUOGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-2-21(19,20)11-7-17(8-11)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8H2,1H3.
What are the key properties of (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 321.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121164314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).