1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine

C12H11F2NO — CID 166721634

IUPAC1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine
SMILESC#CC1CCN1c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2NO/c1-2-9-7-8-15(9)10-5-3-4-6-11(10)16-12(13)14/h1,3-6,9,12H,7-8H2
InChIKeyWTHYKDGQFYSBOV-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.50
Rot. Bonds3

About 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine

1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine (PubChem CID 166721634) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine
PubChem CID166721634
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine
SMILESC#CC1CCN1c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2NO/c1-2-9-7-8-15(9)10-5-3-4-6-11(10)16-12(13)14/h1,3-6,9,12H,7-8H2
InChIKeyWTHYKDGQFYSBOV-UHFFFAOYSA-N
XLogP2.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(difluoromethoxy)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79916181
1-[2-(difluoromethoxy)phenyl]-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79396570
1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-amine
CID 43315583
1-[2-(difluoromethoxy)phenyl]-2-methylpiperidin-4-one
CID 54975439
1-[2-(difluoromethoxy)phenyl]imidazolidin-2-one
CID 115370453
5-butan-2-yl-1-[2-(difluoromethoxy)phenyl]-2-methylpiperazine
CID 64938638
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86963270
2-[2-(difluoromethoxy)phenyl]-1,3-dihydroisoindol-4-amine
CID 43175728
N-[2-(difluoromethoxy)phenyl]-1-methylpyrrolidin-3-amine
CID 62977442
1-[2-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 43477022
N-[[2-(difluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 83007673
[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine (CID 166721634) is 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine is C#CC1CCN1c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine?
The InChIKey is WTHYKDGQFYSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-2-9-7-8-15(9)10-5-3-4-6-11(10)16-12(13)14/h1,3-6,9,12H,7-8H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine?
1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine has a molecular weight of 223.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine is sourced from PubChem (CID 166721634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).