1-ethynyl-3,3-difluoroazetidine

C5H5F2N — CID 130273842

IUPAC1-ethynyl-3,3-difluoroazetidine
SMILESC#CN1CC(F)(F)C1
InChIInChI=1S/C5H5F2N/c1-2-8-3-5(6,7)4-8/h1H,3-4H2
InChIKeyKXAGQGJMTRBBJC-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.53
Rot. Bonds

About 1-ethynyl-3,3-difluoroazetidine

1-ethynyl-3,3-difluoroazetidine (PubChem CID 130273842) has the molecular formula C5H5F2N and a molecular weight of 117.10 g/mol. Its IUPAC name is 1-ethynyl-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-ethynyl-3,3-difluoroazetidine
PubChem CID130273842
Molecular FormulaC5H5F2N
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name1-ethynyl-3,3-difluoroazetidine
SMILESC#CN1CC(F)(F)C1
InChIInChI=1S/C5H5F2N/c1-2-8-3-5(6,7)4-8/h1H,3-4H2
InChIKeyKXAGQGJMTRBBJC-UHFFFAOYSA-N
XLogP0.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-3,3-difluoroazetidine 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

4-ethynyl-2,2-dimethyl-1-propan-2-ylpiperazine
CID 130399561
3,3-difluoro-1-methylazetidine;ethane;methane
CID 153377550
cobalt;1,1-difluorocyclopropane
CID 143921033
6-ethynyl-2,6-diazaspiro[3.4]octane
CID 129180673
1-ethynyl-4-methylpiperidin-4-ol
CID 143256733
3,3-difluoroazetidine-1-carbaldehyde
CID 87323503
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
CID 157285289
1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-2-ol
CID 167493482
ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014876
1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014877
1-ethynyl-4,4-difluorocyclohexan-1-ol
CID 125480698
2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine
CID 169266421

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,3-difluoroazetidine?
The IUPAC name of 1-ethynyl-3,3-difluoroazetidine (CID 130273842) is 1-ethynyl-3,3-difluoroazetidine.
What is the SMILES notation for 1-ethynyl-3,3-difluoroazetidine?
The canonical SMILES for 1-ethynyl-3,3-difluoroazetidine is C#CN1CC(F)(F)C1.
What is the InChIKey of 1-ethynyl-3,3-difluoroazetidine?
The InChIKey is KXAGQGJMTRBBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N/c1-2-8-3-5(6,7)4-8/h1H,3-4H2.
What are the key properties of 1-ethynyl-3,3-difluoroazetidine?
1-ethynyl-3,3-difluoroazetidine has a molecular weight of 117.10 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,3-difluoroazetidine is sourced from PubChem (CID 130273842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).