3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one

C11H17F2NO3 — CID 106492966

IUPAC3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
SMILESC=C(C)COCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H17F2NO3/c1-8(2)7-16-4-3-14-6-9-5-11(12,13)10(15)17-9/h9,14H,1,3-7H2,2H3
InChIKeyBQHWUUUYAQUELP-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.12
Rot. Bonds7

About 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one

3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one (PubChem CID 106492966) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
PubChem CID106492966
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
SMILESC=C(C)COCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H17F2NO3/c1-8(2)7-16-4-3-14-6-9-5-11(12,13)10(15)17-9/h9,14H,1,3-7H2,2H3
InChIKeyBQHWUUUYAQUELP-UHFFFAOYSA-N
XLogP1.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-5-[[2-(2-methoxyethoxy)ethylamino]methyl]oxolan-2-one
CID 106492532
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492899
3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 106492848
5-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]pentanamide
CID 106237134
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932
3,3-difluoro-5-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828
5-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492964
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
CID 114130428
3,3-difluoro-5-[[(3-methylcyclobutyl)amino]methyl]oxolan-2-one
CID 106492902

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one (CID 106492966) is 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one is C=C(C)COCCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one?
The InChIKey is BQHWUUUYAQUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-8(2)7-16-4-3-14-6-9-5-11(12,13)10(15)17-9/h9,14H,1,3-7H2,2H3.
What are the key properties of 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one has a molecular weight of 249.26 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one is sourced from PubChem (CID 106492966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).