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

C9H13F2NO2 — CID 106492972

IUPAC3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
SMILESC=C(C)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H13F2NO2/c1-6(2)4-12-5-7-3-9(10,11)8(13)14-7/h7,12H,1,3-5H2,2H3
InChIKeyITHBIGWJSMTNCC-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.10
Rot. Bonds4

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

3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one (PubChem CID 106492972) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
PubChem CID106492972
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
SMILESC=C(C)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H13F2NO2/c1-6(2)4-12-5-7-3-9(10,11)8(13)14-7/h7,12H,1,3-5H2,2H3
InChIKeyITHBIGWJSMTNCC-UHFFFAOYSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
CID 106492966
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932
5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492899
3,3-difluoro-5-[[(1-methylcyclopentyl)methylamino]methyl]oxolan-2-one
CID 106492632
3,3-difluoro-5-[[2-(2-methoxyethoxy)ethylamino]methyl]oxolan-2-one
CID 106492532
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 106492848
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
CID 106492962
5-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]pentanamide
CID 106237134
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-methylprop-2-enylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one (CID 106492972) is 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one is C=C(C)CNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one?
The InChIKey is ITHBIGWJSMTNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-6(2)4-12-5-7-3-9(10,11)8(13)14-7/h7,12H,1,3-5H2,2H3.
What are the key properties of 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one has a molecular weight of 205.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).