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

C11H18F2N2O — CID 176757664

IUPACN-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18F2N2O/c1-8(9(16)14-10(2,3)4)5-15-6-11(12,13)7-15/h1,5-7H2,2-4H3,(H,14,16)
InChIKeyMBDLGBLUMKRQHW-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.41
Rot. Bonds3

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

N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide (PubChem CID 176757664) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
PubChem CID176757664
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC NameN-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18F2N2O/c1-8(9(16)14-10(2,3)4)5-15-6-11(12,13)7-15/h1,5-7H2,2-4H3,(H,14,16)
InChIKeyMBDLGBLUMKRQHW-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.41
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-methyl-2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enamide
CID 172623392
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-methylprop-2-enamide
CID 172623955
N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
CID 176757707
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]prop-2-enamide;ethane
CID 177014891
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
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
CID 177014957
N-tert-butyl-2-[(dimethylamino)methyl]prop-2-enamide
CID 131991603
2-(azetidin-1-ylmethyl)-N-tert-butylprop-2-enamide
CID 134166394

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide?
The IUPAC name of N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide (CID 176757664) is N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide is C=C(CN1CC(F)(F)C1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide?
The InChIKey is MBDLGBLUMKRQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-8(9(16)14-10(2,3)4)5-15-6-11(12,13)7-15/h1,5-7H2,2-4H3,(H,14,16).
What are the key properties of N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide?
N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide has a molecular weight of 232.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 176757664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).