1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine

C10H18F3NO2S — CID 159142905

IUPAC1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine
SMILESCC(C)(C)N1CC(CS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO2S/c1-9(2,3)14-4-8(5-14)6-17(15,16)7-10(11,12)13/h8H,4-7H2,1-3H3
InChIKeyJXOPOOPCQFFJNY-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.69
Rot. Bonds3

About 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine

1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine (PubChem CID 159142905) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine
PubChem CID159142905
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine
SMILESCC(C)(C)N1CC(CS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO2S/c1-9(2,3)14-4-8(5-14)6-17(15,16)7-10(11,12)13/h8H,4-7H2,1-3H3
InChIKeyJXOPOOPCQFFJNY-UHFFFAOYSA-N
XLogP1.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Fluoromethyl)-1-methyl-3-propan-2-ylsulfonylazetidine
CID 164831351
1-Tert-butyl-3-tert-butylsulfonylazetidine
CID 59522777
1-Tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine
CID 59776846
3-(Ethylsulfonylmethyl)-1-propan-2-ylazetidine
CID 122414291
3-(Methylsulfonylmethyl)-1-propan-2-ylazetidine
CID 122414292
1-Tert-butyl-3-methylsulfonylazetidine
CID 126763961
1-Tert-butyl-3-(methylsulfonylmethyl)azetidine
CID 147417340
1-Tert-butyl-3-(propan-2-ylsulfonylmethyl)azetidine
CID 148942699
1-Tert-butyl-3-(ethylsulfonylmethyl)azetidine
CID 159658235
1-(2-Methylpropyl)-3-(methylsulfonylmethyl)azetidine
CID 169890532
1-Methyl-3-(propan-2-ylsulfonylmethyl)azetidine
CID 177300168

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine?
The IUPAC name of 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine (CID 159142905) is 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine.
What is the SMILES notation for 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine?
The canonical SMILES for 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine is CC(C)(C)N1CC(CS(=O)(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine?
The InChIKey is JXOPOOPCQFFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-9(2,3)14-4-8(5-14)6-17(15,16)7-10(11,12)13/h8H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine?
1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine has a molecular weight of 273.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2,2-trifluoroethylsulfonylmethyl)azetidine is sourced from PubChem (CID 159142905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).