(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one

C9H14FNO — CID 126625174

IUPAC(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C9H14FNO/c1-2-9(12)4-3-5-11-6-8(10)7-11/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyLLIQYIGQHFMZNX-ONEGZZNKSA-N
MW171.22 g/mol
LogP1.18
Rot. Bonds4

About (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one

(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one (PubChem CID 126625174) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one
PubChem CID126625174
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C9H14FNO/c1-2-9(12)4-3-5-11-6-8(10)7-11/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyLLIQYIGQHFMZNX-ONEGZZNKSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.18
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)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one?
The IUPAC name of (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one (CID 126625174) is (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one?
The canonical SMILES for (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one is CCC(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one?
The InChIKey is LLIQYIGQHFMZNX-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14FNO/c1-2-9(12)4-3-5-11-6-8(10)7-11/h3-4,8H,2,5-7H2,1H3/b4-3+.
What are the key properties of (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one?
(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one has a molecular weight of 171.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one is sourced from PubChem (CID 126625174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).