3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine

C15H18FN — CID 166087864

IUPAC3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine
SMILESCC(C)c1ccc(C#CC2CN(C)C2)cc1F
InChIInChI=1S/C15H18FN/c1-11(2)14-7-6-12(8-15(14)16)4-5-13-9-17(3)10-13/h6-8,11,13H,9-10H2,1-3H3
InChIKeyJTWMPYLAOGWCNO-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.86
Rot. Bonds1

About 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine

3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine (PubChem CID 166087864) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine
PubChem CID166087864
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine
SMILESCC(C)c1ccc(C#CC2CN(C)C2)cc1F
InChIInChI=1S/C15H18FN/c1-11(2)14-7-6-12(8-15(14)16)4-5-13-9-17(3)10-13/h6-8,11,13H,9-10H2,1-3H3
InChIKeyJTWMPYLAOGWCNO-UHFFFAOYSA-N
XLogP2.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine 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-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine?
The IUPAC name of 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine (CID 166087864) is 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine.
What is the SMILES notation for 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine?
The canonical SMILES for 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine is CC(C)c1ccc(C#CC2CN(C)C2)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine?
The InChIKey is JTWMPYLAOGWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN/c1-11(2)14-7-6-12(8-15(14)16)4-5-13-9-17(3)10-13/h6-8,11,13H,9-10H2,1-3H3.
What are the key properties of 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine?
3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine has a molecular weight of 231.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-propan-2-ylphenyl)ethynyl]-1-methylazetidine is sourced from PubChem (CID 166087864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).