(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one

C8H12FNO — CID 139455368

IUPAC(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one
SMILESC/C=C\C(=O)N1CC(C)(F)C1
InChIInChI=1S/C8H12FNO/c1-3-4-7(11)10-5-8(2,9)6-10/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyXUHYKRRHQBHMAZ-ARJAWSKDSA-N
MW157.19 g/mol
LogP1.13
Rot. Bonds1

About (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one

(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one (PubChem CID 139455368) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one
PubChem CID139455368
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one
SMILESC/C=C\C(=O)N1CC(C)(F)C1
InChIInChI=1S/C8H12FNO/c1-3-4-7(11)10-5-8(2,9)6-10/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyXUHYKRRHQBHMAZ-ARJAWSKDSA-N
XLogP1.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one (CID 139455368) is (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one is C/C=C\C(=O)N1CC(C)(F)C1.
What is the InChIKey of (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one?
The InChIKey is XUHYKRRHQBHMAZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H12FNO/c1-3-4-7(11)10-5-8(2,9)6-10/h3-4H,5-6H2,1-2H3/b4-3-.
What are the key properties of (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one?
(Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one has a molecular weight of 157.19 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-fluoro-3-methylazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 139455368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).