3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine

C13H16F3NO2S — CID 68523927

IUPAC3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine
SMILESCC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C1CNC1
InChIInChI=1S/C13H16F3NO2S/c1-9(10-6-17-7-10)8-20(18,19)12-4-2-3-11(5-12)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyHQOWXUOOQKHJQG-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.33
Rot. Bonds4

About 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine

3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine (PubChem CID 68523927) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine
PubChem CID68523927
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine
SMILESCC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C1CNC1
InChIInChI=1S/C13H16F3NO2S/c1-9(10-6-17-7-10)8-20(18,19)12-4-2-3-11(5-12)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyHQOWXUOOQKHJQG-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonylethanamine
CID 64646667
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 64646267
3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
1-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 107508914
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
N-[1-(azetidine-3-carbonyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 24882798
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
1-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]pyrrolidin-2-one
CID 1478659
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine?
The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine (CID 68523927) is 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine is CC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C1CNC1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine?
The InChIKey is HQOWXUOOQKHJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(10-6-17-7-10)8-20(18,19)12-4-2-3-11(5-12)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3.
What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine?
3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine has a molecular weight of 307.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidine is sourced from PubChem (CID 68523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).