N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide

C5H9F3N2O2S — CID 71290221

IUPACN-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1CNC1)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2S/c6-5(7,8)13(11,12)10-3-4-1-9-2-4/h4,9-10H,1-3H2
InChIKeyXUJZWMUJGKREKS-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.35
Rot. Bonds3

About N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide

N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 71290221) has the molecular formula C5H9F3N2O2S and a molecular weight of 218.20 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID71290221
Molecular FormulaC5H9F3N2O2S
Molecular Weight218.20 g/mol
Exact Mass218.03
IUPAC NameN-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1CNC1)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2S/c6-5(7,8)13(11,12)10-3-4-1-9-2-4/h4,9-10H,1-3H2
InChIKeyXUJZWMUJGKREKS-UHFFFAOYSA-N
XLogP-0.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide (CID 71290221) is N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCC1CNC1)C(F)(F)F.
What is the InChIKey of N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XUJZWMUJGKREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2S/c6-5(7,8)13(11,12)10-3-4-1-9-2-4/h4,9-10H,1-3H2.
What are the key properties of N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 218.20 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).