3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine

C15H20F3NO — CID 79451479

IUPAC3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
SMILESCc1ccc(C2(CCCOCC(F)(F)F)CNC2)cc1
InChIInChI=1S/C15H20F3NO/c1-12-3-5-13(6-4-12)14(9-19-10-14)7-2-8-20-11-15(16,17)18/h3-6,19H,2,7-11H2,1H3
InChIKeyLVBGCNQJKWWRJI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.20
Rot. Bonds6

About 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine

3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine (PubChem CID 79451479) has the molecular formula C15H20F3NO and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
PubChem CID79451479
Molecular FormulaC15H20F3NO
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
SMILESCc1ccc(C2(CCCOCC(F)(F)F)CNC2)cc1
InChIInChI=1S/C15H20F3NO/c1-12-3-5-13(6-4-12)14(9-19-10-14)7-2-8-20-11-15(16,17)18/h3-6,19H,2,7-11H2,1H3
InChIKeyLVBGCNQJKWWRJI-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]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-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The IUPAC name of 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine (CID 79451479) is 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine.
What is the SMILES notation for 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The canonical SMILES for 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine is Cc1ccc(C2(CCCOCC(F)(F)F)CNC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The InChIKey is LVBGCNQJKWWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-12-3-5-13(6-4-12)14(9-19-10-14)7-2-8-20-11-15(16,17)18/h3-6,19H,2,7-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine has a molecular weight of 287.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine is sourced from PubChem (CID 79451479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).