1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine

C14H18F3NO3S — CID 167819810

IUPAC1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine
SMILESCS(=O)(=O)CCN1CC(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)7-6-18-9-12(10-18)8-11-2-4-13(5-3-11)21-14(15,16)17/h2-5,12H,6-10H2,1H3
InChIKeyHRHOQULSRBPMLF-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.10
Rot. Bonds6

About 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine

1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine (PubChem CID 167819810) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine
PubChem CID167819810
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine
SMILESCS(=O)(=O)CCN1CC(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)7-6-18-9-12(10-18)8-11-2-4-13(5-3-11)21-14(15,16)17/h2-5,12H,6-10H2,1H3
InChIKeyHRHOQULSRBPMLF-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 86283431
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
N-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 64505434
1-methyl-4-[[(2S,5R)-5-[[4-(trifluoromethoxy)phenyl]methyl]oxolan-2-yl]methyl]piperazine
CID 133134797
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51953215
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine?
The IUPAC name of 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine (CID 167819810) is 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine is CS(=O)(=O)CCN1CC(Cc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine?
The InChIKey is HRHOQULSRBPMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-22(19,20)7-6-18-9-12(10-18)8-11-2-4-13(5-3-11)21-14(15,16)17/h2-5,12H,6-10H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine?
1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine has a molecular weight of 337.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]azetidine is sourced from PubChem (CID 167819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).