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

C9H13F2NO — CID 142482334

IUPAC(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-2-8(13)4-3-5-12-6-9(10,11)7-12/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyNMAXACHWFOIYEY-ONEGZZNKSA-N
MW189.21 g/mol
LogP1.47
Rot. Bonds4

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

(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one (PubChem CID 142482334) has the molecular formula C9H13F2NO and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one
PubChem CID142482334
Molecular FormulaC9H13F2NO
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-2-8(13)4-3-5-12-6-9(10,11)7-12/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyNMAXACHWFOIYEY-ONEGZZNKSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.47
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-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one?
The IUPAC name of (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one (CID 142482334) is (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one?
The canonical SMILES for (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one is CCC(=O)/C=C/CN1CC(F)(F)C1.
What is the InChIKey of (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one?
The InChIKey is NMAXACHWFOIYEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-2-8(13)4-3-5-12-6-9(10,11)7-12/h3-4H,2,5-7H2,1H3/b4-3+.
What are the key properties of (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one?
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one has a molecular weight of 189.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one is sourced from PubChem (CID 142482334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).