3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine

C9H16F3NO3S — CID 81196173

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine
SMILESO=S(=O)(CCCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-2-1-3-17(14,15)6-8-4-13-5-8/h8,13H,1-7H2
InChIKeyAPNNJWMPYBZPQO-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.59
Rot. Bonds7

About 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine

3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine (PubChem CID 81196173) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine
PubChem CID81196173
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine
SMILESO=S(=O)(CCCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-2-1-3-17(14,15)6-8-4-13-5-8/h8,13H,1-7H2
InChIKeyAPNNJWMPYBZPQO-UHFFFAOYSA-N
XLogP0.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine (CID 81196173) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine is O=S(=O)(CCCOCC(F)(F)F)CC1CNC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine?
The InChIKey is APNNJWMPYBZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-2-1-3-17(14,15)6-8-4-13-5-8/h8,13H,1-7H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine?
3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine has a molecular weight of 275.29 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]azetidine is sourced from PubChem (CID 81196173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).