5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one

C9H13F2NO2 — CID 106492899

IUPAC5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
SMILESC=CCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H13F2NO2/c1-2-3-4-12-6-7-5-9(10,11)8(13)14-7/h2,7,12H,1,3-6H2
InChIKeyQWEUVUZJEYOGIQ-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.10
Rot. Bonds5

About 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one

5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492899) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
PubChem CID106492899
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
SMILESC=CCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H13F2NO2/c1-2-3-4-12-6-7-5-9(10,11)8(13)14-7/h2,7,12H,1,3-6H2
InChIKeyQWEUVUZJEYOGIQ-UHFFFAOYSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
3,3-difluoro-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
CID 106492966
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
5-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]pentanamide
CID 106237134
3,3-difluoro-5-[[2-(2-methoxyethoxy)ethylamino]methyl]oxolan-2-one
CID 106492532
5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492587
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106046328
3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 106492848
3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
CID 114130428
3,3-difluoro-5-[[(1-methylcyclopentyl)methylamino]methyl]oxolan-2-one
CID 106492632
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932

Frequently Asked Questions

What is the IUPAC name of 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one (CID 106492899) is 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one is C=CCCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is QWEUVUZJEYOGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-2-3-4-12-6-7-5-9(10,11)8(13)14-7/h2,7,12H,1,3-6H2.
What are the key properties of 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one?
5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 205.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).