(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

C7H10F2N2O — CID 149361626

IUPAC(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
SMILESNC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C7H10F2N2O/c8-7(9)4-11(5-7)3-1-2-6(10)12/h1-2H,3-5H2,(H2,10,12)/b2-1+
InChIKeyYIAFAPIBMXFHLA-OWOJBTEDSA-N
MW176.17 g/mol
LogP-0.02
Rot. Bonds3

About (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide (PubChem CID 149361626) has the molecular formula C7H10F2N2O and a molecular weight of 176.17 g/mol. Its IUPAC name is (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
PubChem CID149361626
Molecular FormulaC7H10F2N2O
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
SMILESNC(=O)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C7H10F2N2O/c8-7(9)4-11(5-7)3-1-2-6(10)12/h1-2H,3-5H2,(H2,10,12)/b2-1+
InChIKeyYIAFAPIBMXFHLA-OWOJBTEDSA-N
XLogP-0.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?
The IUPAC name of (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide (CID 149361626) is (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide is NC(=O)/C=C/CN1CC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?
The InChIKey is YIAFAPIBMXFHLA-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10F2N2O/c8-7(9)4-11(5-7)3-1-2-6(10)12/h1-2H,3-5H2,(H2,10,12)/b2-1+.
What are the key properties of (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?
(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide has a molecular weight of 176.17 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide is sourced from PubChem (CID 149361626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).