3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one

C9H14FNO — CID 172623378

IUPAC3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one
SMILESC=C(CN1CC(C)(F)C1)C(C)=O
InChIInChI=1S/C9H14FNO/c1-7(8(2)12)4-11-5-9(3,10)6-11/h1,4-6H2,2-3H3
InChIKeyTUBYKAULEXABMW-UHFFFAOYSA-N
MW171.21 g/mol
LogP1.18
Rot. Bonds3

About 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one

3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one (PubChem CID 172623378) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one
PubChem CID172623378
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one
SMILESC=C(CN1CC(C)(F)C1)C(C)=O
InChIInChI=1S/C9H14FNO/c1-7(8(2)12)4-11-5-9(3,10)6-11/h1,4-6H2,2-3H3
InChIKeyTUBYKAULEXABMW-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one 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-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one (CID 172623378) is 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one is C=C(CN1CC(C)(F)C1)C(C)=O.
What is the InChIKey of 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one?
The InChIKey is TUBYKAULEXABMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7(8(2)12)4-11-5-9(3,10)6-11/h1,4-6H2,2-3H3.
What are the key properties of 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one?
3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one has a molecular weight of 171.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-3-methylazetidin-1-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 172623378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).