(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one

C8H12FNO — CID 90211807

IUPAC(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C8H12FNO/c1-7(11)3-2-4-10-5-8(9)6-10/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyPLNIOHSJKOGOFG-NSCUHMNNSA-N
MW157.19 g/mol
LogP0.79
Rot. Bonds3

About (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one

(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one (PubChem CID 90211807) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one
PubChem CID90211807
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C8H12FNO/c1-7(11)3-2-4-10-5-8(9)6-10/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyPLNIOHSJKOGOFG-NSCUHMNNSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one (CID 90211807) is (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one is CC(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one?
The InChIKey is PLNIOHSJKOGOFG-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12FNO/c1-7(11)3-2-4-10-5-8(9)6-10/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one?
(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one has a molecular weight of 157.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one is sourced from PubChem (CID 90211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).