5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one

C13H13F4NO2 — CID 106492587

IUPAC5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNCCc2cc(F)cc(F)c2)CC1(F)F
InChIInChI=1S/C13H13F4NO2/c14-9-3-8(4-10(15)5-9)1-2-18-7-11-6-13(16,17)12(19)20-11/h3-5,11,18H,1-2,6-7H2
InChIKeyAXYJBAJSTQOCCW-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.05
Rot. Bonds5

About 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one

5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492587) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one
PubChem CID106492587
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNCCc2cc(F)cc(F)c2)CC1(F)F
InChIInChI=1S/C13H13F4NO2/c14-9-3-8(4-10(15)5-9)1-2-18-7-11-6-13(16,17)12(19)20-11/h3-5,11,18H,1-2,6-7H2
InChIKeyAXYJBAJSTQOCCW-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106046328
5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492899
3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
CID 106492962
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
3,3-difluoro-5-[[3-(N-methylanilino)propylamino]methyl]oxolan-2-one
CID 106492260
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-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828
5-[[(2-ethyloxolan-3-yl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 114105556
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one (CID 106492587) is 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one is O=C1OC(CNCCc2cc(F)cc(F)c2)CC1(F)F.
What is the InChIKey of 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is AXYJBAJSTQOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c14-9-3-8(4-10(15)5-9)1-2-18-7-11-6-13(16,17)12(19)20-11/h3-5,11,18H,1-2,6-7H2.
What are the key properties of 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 291.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,5-difluorophenyl)ethylamino]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).