1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one

C7H9F2NO — CID 176972446

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c1-5(2)6(11)10-3-7(8,9)4-10/h1,3-4H2,2H3
InChIKeyQSTPEXBIWMSSQO-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.04
Rot. Bonds1

About 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one

1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one (PubChem CID 176972446) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one
PubChem CID176972446
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c1-5(2)6(11)10-3-7(8,9)4-10/h1,3-4H2,2H3
InChIKeyQSTPEXBIWMSSQO-UHFFFAOYSA-N
XLogP1.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(trifluoromethyl)prop-2-enamide
CID 134988475
2-Azetidinone, 1-butyl-3-methylene-
CID 11819148
3-Methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one
CID 22403702
4-Fluoro-1-(2-methylprop-2-enoyl)azetidin-2-one
CID 58165598
N-(2-fluoroethyl)-N,2-dimethylprop-2-enamide
CID 88558388
2-methyl-N-propyl-N-(2,2,3,3-tetrafluoropropyl)prop-2-enamide
CID 89314896
N,2-dimethyl-N-(2,2,3,3-tetrafluoropropyl)prop-2-enamide
CID 89314925
N-butyl-2-methyl-N-(2,2,3,3-tetrafluoropropyl)prop-2-enamide
CID 89314927
N-ethyl-2-methyl-N-(2,2,3,3-tetrafluoropropyl)prop-2-enamide
CID 89314935
N-(3,3-difluoropropyl)-N-ethyl-2-methylprop-2-enamide
CID 89332559
N-butyl-N-(3,3-difluoropropyl)-2-methylprop-2-enamide
CID 89352113
N-(3,3-difluoropropyl)-2-methyl-N-propylprop-2-enamide
CID 89352168

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one (CID 176972446) is 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is QSTPEXBIWMSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-5(2)6(11)10-3-7(8,9)4-10/h1,3-4H2,2H3.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one?
1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 161.15 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 176972446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).