N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide

C9H17F3N2O2S — CID 126562509

IUPACN-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide
SMILESCC(C)(C)N1CC(NS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)14-4-7(5-14)13-17(15,16)6-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyJPBHVVUKQDGJMH-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.95
Rot. Bonds3

About N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide

N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 126562509) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide
PubChem CID126562509
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC NameN-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide
SMILESCC(C)(C)N1CC(NS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)14-4-7(5-14)13-17(15,16)6-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyJPBHVVUKQDGJMH-UHFFFAOYSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide (CID 126562509) is N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide is CC(C)(C)N1CC(NS(=O)(=O)CC(F)(F)F)C1.
What is the InChIKey of N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is JPBHVVUKQDGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-8(2,3)14-4-7(5-14)13-17(15,16)6-9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide?
N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 274.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylazetidin-3-yl)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 126562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).