3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

C13H16F3NO — CID 79451258

IUPAC3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESFC(F)(F)COCCC1(c2ccccc2)CNC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-18-7-6-12(8-17-9-12)11-4-2-1-3-5-11/h1-5,17H,6-10H2
InChIKeyGJKJSNNRDZOYNI-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.50
Rot. Bonds5

About 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (PubChem CID 79451258) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.

Molecular Properties

Compound Name3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
PubChem CID79451258
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESFC(F)(F)COCCC1(c2ccccc2)CNC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-18-7-6-12(8-17-9-12)11-4-2-1-3-5-11/h1-5,17H,6-10H2
InChIKeyGJKJSNNRDZOYNI-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The IUPAC name of 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (CID 79451258) is 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.
What is the SMILES notation for 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The canonical SMILES for 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is FC(F)(F)COCCC1(c2ccccc2)CNC1.
What is the InChIKey of 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The InChIKey is GJKJSNNRDZOYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)10-18-7-6-12(8-17-9-12)11-4-2-1-3-5-11/h1-5,17H,6-10H2.
What are the key properties of 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine has a molecular weight of 259.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is sourced from PubChem (CID 79451258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).