3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane

C10H17F2NO — CID 172623575

IUPAC3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane
SMILESC=C(CN1CC(F)(F)C1)C(C)=O.CC
InChIInChI=1S/C8H11F2NO.C2H6/c1-6(7(2)12)3-11-4-8(9,10)5-11;1-2/h1,3-5H2,2H3;1-2H3
InChIKeyWCGPTPHKNDWYFF-UHFFFAOYSA-N
MW205.25 g/mol
LogP2.11
Rot. Bonds3

About 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane

3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane (PubChem CID 172623575) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane.

Molecular Properties

Compound Name3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane
PubChem CID172623575
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane
SMILESC=C(CN1CC(F)(F)C1)C(C)=O.CC
InChIInChI=1S/C8H11F2NO.C2H6/c1-6(7(2)12)3-11-4-8(9,10)5-11;1-2/h1,3-5H2,2H3;1-2H3
InChIKeyWCGPTPHKNDWYFF-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.11
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 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane?
The IUPAC name of 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane (CID 172623575) is 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane.
What is the SMILES notation for 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane?
The canonical SMILES for 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane is C=C(CN1CC(F)(F)C1)C(C)=O.CC.
What is the InChIKey of 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane?
The InChIKey is WCGPTPHKNDWYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO.C2H6/c1-6(7(2)12)3-11-4-8(9,10)5-11;1-2/h1,3-5H2,2H3;1-2H3.
What are the key properties of 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane?
3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane has a molecular weight of 205.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoroazetidin-1-yl)methyl]but-3-en-2-one;ethane is sourced from PubChem (CID 172623575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).