2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide

C12H20F2N2O — CID 176757841

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(5-16-7-12(13,14)8-16)10(17)15-6-11(2,3)4/h1,5-8H2,2-4H3,(H,15,17)
InChIKeyXDJVACWXSQGQTG-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.66
Rot. Bonds4

About 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide

2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide (PubChem CID 176757841) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
PubChem CID176757841
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(5-16-7-12(13,14)8-16)10(17)15-6-11(2,3)4/h1,5-8H2,2-4H3,(H,15,17)
InChIKeyXDJVACWXSQGQTG-UHFFFAOYSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.66
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

N-(3-(Dimethylamino)-2,2-dimethylpropyl)methacrylamide
CID 3018570
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
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757604
N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
CID 176757664
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177013167
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-propylprop-2-enamide
CID 177013560
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
CID 177014372
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177014845

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide (CID 176757841) is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide is C=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C.
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The InChIKey is XDJVACWXSQGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-9(5-16-7-12(13,14)8-16)10(17)15-6-11(2,3)4/h1,5-8H2,2-4H3,(H,15,17).
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide has a molecular weight of 246.30 g/mol, XLogP of 1.66, 4 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]-N-(2,2-dimethylpropyl)prop-2-enamide is sourced from PubChem (CID 176757841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).