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

C11H19F2NO — CID 142482333

IUPAC(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane
SMILESCC.CCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO.C2H6/c1-2-8(13)4-3-5-12-6-9(10,11)7-12;1-2/h3-4H,2,5-7H2,1H3;1-2H3/b4-3+;
InChIKeyWNPRXJFFMCFBFY-BJILWQEISA-N
MW219.28 g/mol
LogP2.50
Rot. Bonds4

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

(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane (PubChem CID 142482333) has the molecular formula C11H19F2NO and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane.

Molecular Properties

Compound Name(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane
PubChem CID142482333
Molecular FormulaC11H19F2NO
Molecular Weight219.28 g/mol
Exact Mass219.14
IUPAC Name(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane
SMILESCC.CCC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO.C2H6/c1-2-8(13)4-3-5-12-6-9(10,11)7-12;1-2/h3-4H,2,5-7H2,1H3;1-2H3/b4-3+;
InChIKeyWNPRXJFFMCFBFY-BJILWQEISA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.50
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;ethane?
The IUPAC name of (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane (CID 142482333) is (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane.
What is the SMILES notation for (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane?
The canonical SMILES for (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane is CC.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;ethane?
The InChIKey is WNPRXJFFMCFBFY-BJILWQEISA-N. The full InChI is InChI=1S/C9H13F2NO.C2H6/c1-2-8(13)4-3-5-12-6-9(10,11)7-12;1-2/h3-4H,2,5-7H2,1H3;1-2H3/b4-3+;.
What are the key properties of (E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane?
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane has a molecular weight of 219.28 g/mol, XLogP of 2.50, 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;ethane is sourced from PubChem (CID 142482333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).