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

C12H22F2N2O — CID 177014845

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C.[H][H]
InChIInChI=1S/C12H20F2N2O.H2/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);1H
InChIKeyHOLDDGNBLMJFNW-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.90
Rot. Bonds4

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

2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen (PubChem CID 177014845) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
PubChem CID177014845
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C.[H][H]
InChIInChI=1S/C12H20F2N2O.H2/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);1H
InChIKeyHOLDDGNBLMJFNW-UHFFFAOYSA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.90
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-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757841
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen (CID 177014845) is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen is C=C(CN1CC(F)(F)C1)C(=O)NCC(C)(C)C.[H][H].
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen?
The InChIKey is HOLDDGNBLMJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O.H2/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);1H.
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen?
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen has a molecular weight of 248.32 g/mol, XLogP of 1.90, 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;molecular hydrogen is sourced from PubChem (CID 177014845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).