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

C8H11F2NO — CID 90211806

IUPAC(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C8H11F2NO/c1-7(12)3-2-4-11-5-8(9,10)6-11/h2-3H,4-6H2,1H3/b3-2+
InChIKeyCTPLCIQHZVTDJR-NSCUHMNNSA-N
MW175.18 g/mol
LogP1.08
Rot. Bonds3

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

(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one (PubChem CID 90211806) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one
PubChem CID90211806
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C8H11F2NO/c1-7(12)3-2-4-11-5-8(9,10)6-11/h2-3H,4-6H2,1H3/b3-2+
InChIKeyCTPLCIQHZVTDJR-NSCUHMNNSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.08
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-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one (CID 90211806) is (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one is CC(=O)/C=C/CN1CC(F)(F)C1.
What is the InChIKey of (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one?
The InChIKey is CTPLCIQHZVTDJR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-7(12)3-2-4-11-5-8(9,10)6-11/h2-3H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one?
(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one has a molecular weight of 175.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one is sourced from PubChem (CID 90211806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).