2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane

C9H16F2N2O — CID 177014891

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane
SMILESC=C(CN1CC(F)(F)C1)C(N)=O.CC
InChIInChI=1S/C7H10F2N2O.C2H6/c1-5(6(10)12)2-11-3-7(8,9)4-11;1-2/h1-4H2,(H2,10,12);1-2H3
InChIKeyWWBPUFWOCPJNFD-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.00
Rot. Bonds3

About 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane

2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane (PubChem CID 177014891) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane
PubChem CID177014891
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane
SMILESC=C(CN1CC(F)(F)C1)C(N)=O.CC
InChIInChI=1S/C7H10F2N2O.C2H6/c1-5(6(10)12)2-11-3-7(8,9)4-11;1-2/h1-4H2,(H2,10,12);1-2H3
InChIKeyWWBPUFWOCPJNFD-UHFFFAOYSA-N
XLogP1.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.00
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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Related Compounds

Diethylaminomethylacrylamide
CID 23365094
N-methyl-2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enamide
CID 172623392
2-[(3-fluoroazetidin-1-yl)methyl]-N-methylprop-2-enamide
CID 172623407
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-methylprop-2-enamide
CID 172623955
2-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-methylprop-2-enamide
CID 172623971
N-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enamide
CID 172624010
N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
CID 176757664
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757841
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-propylprop-2-enamide
CID 177013560
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177014845
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide;ethane
CID 177014956
2-[(3,3-Difluoroazetidin-1-yl)methyl]prop-2-enamide
CID 177014892

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane (CID 177014891) is 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane is C=C(CN1CC(F)(F)C1)C(N)=O.CC.
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane?
The InChIKey is WWBPUFWOCPJNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O.C2H6/c1-5(6(10)12)2-11-3-7(8,9)4-11;1-2/h1-4H2,(H2,10,12);1-2H3.
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane?
2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane has a molecular weight of 206.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide;ethane is sourced from PubChem (CID 177014891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).