3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea

C10H17F2N3O3 — CID 106492848

IUPAC3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H17F2N3O3/c1-15(2)9(17)14-4-3-13-6-7-5-10(11,12)8(16)18-7/h7,13H,3-6H2,1-2H3,(H,14,17)
InChIKeyWOCUCZYYIPDIHA-UHFFFAOYSA-N
MW265.26 g/mol
LogP-0.20
Rot. Bonds5

About 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 106492848) has the molecular formula C10H17F2N3O3 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID106492848
Molecular FormulaC10H17F2N3O3
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Name3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H17F2N3O3/c1-15(2)9(17)14-4-3-13-6-7-5-10(11,12)8(16)18-7/h7,13H,3-6H2,1-2H3,(H,14,17)
InChIKeyWOCUCZYYIPDIHA-UHFFFAOYSA-N
XLogP-0.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
5-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]pentanamide
CID 106237134
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3,3-difluoro-5-[[2-(2-methoxyethoxy)ethylamino]methyl]oxolan-2-one
CID 106492532
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-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492899
3,3-difluoro-5-[[3-(N-methylanilino)propylamino]methyl]oxolan-2-one
CID 106492260
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932
3,3-difluoro-5-[[(1-methylcyclopentyl)methylamino]methyl]oxolan-2-one
CID 106492632
3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
CID 114130428
5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea (CID 106492848) is 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is WOCUCZYYIPDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3O3/c1-15(2)9(17)14-4-3-13-6-7-5-10(11,12)8(16)18-7/h7,13H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 265.26 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 106492848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).