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

C11H18F2N2O — CID 177014957

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)C
InChIInChI=1S/C11H18F2N2O/c1-8(2)4-14-10(16)9(3)5-15-6-11(12,13)7-15/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyPDMIIKGIHFTHKF-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.27
Rot. Bonds5

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

2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 177014957) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID177014957
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(CN1CC(F)(F)C1)C(=O)NCC(C)C
InChIInChI=1S/C11H18F2N2O/c1-8(2)4-14-10(16)9(3)5-15-6-11(12,13)7-15/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyPDMIIKGIHFTHKF-UHFFFAOYSA-N
XLogP1.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.27
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-(2-methylpropyl)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enamide
CID 176757801
2-(ethylaminomethyl)-N-(2-methylpropyl)prop-2-enamide
CID 87120192
3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 128659331
3,3-difluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164555892
3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one
CID 172623380
N-tert-butyl-2,3-dimethylidene-N'-(2-methylpropyl)butanediamide
CID 90878864
ethane;N-(2-methylpropyl)acetamide
CID 142232237
N'-(2-cyclopropyl-2-hydroxypropyl)-N-(2-methylpropyl)oxamide
CID 90499420
2-[2-(cyclohexanecarbonyl)hydrazinyl]-N-(2-methylpropyl)-2-oxoacetamide
CID 3139316
ethane;(2E)-2-ethenyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 143734508
(E)-2-methyl-N-(2-methylpropyl)but-2-enamide
CID 57408889
N-(2-methylpropyl)-2,4-dioxopentanamide
CID 123533018

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (CID 177014957) is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide is C=C(CN1CC(F)(F)C1)C(=O)NCC(C)C.
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is PDMIIKGIHFTHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-8(2)4-14-10(16)9(3)5-15-6-11(12,13)7-15/h8H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 232.27 g/mol, XLogP of 1.27, 5 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-methylpropyl)prop-2-enamide is sourced from PubChem (CID 177014957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).