3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one

C12H13F2NO3 — CID 106492962

IUPAC3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
SMILESO=C1OC(CNCc2ccc(O)cc2)CC1(F)F
InChIInChI=1S/C12H13F2NO3/c13-12(14)5-10(18-11(12)17)7-15-6-8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2
InChIKeyXWSDZHISZYHWMX-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.43
Rot. Bonds4

About 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one

3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one (PubChem CID 106492962) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
PubChem CID106492962
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
SMILESO=C1OC(CNCc2ccc(O)cc2)CC1(F)F
InChIInChI=1S/C12H13F2NO3/c13-12(14)5-10(18-11(12)17)7-15-6-8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2
InChIKeyXWSDZHISZYHWMX-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
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
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-methylprop-2-enoxy)ethylamino]methyl]oxolan-2-one
CID 106492966
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
5-[(2,3-difluoroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492449
3,3-difluoro-5-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
3,3-difluoro-5-[[3-(N-methylanilino)propylamino]methyl]oxolan-2-one
CID 106492260
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one (CID 106492962) is 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one is O=C1OC(CNCc2ccc(O)cc2)CC1(F)F.
What is the InChIKey of 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one?
The InChIKey is XWSDZHISZYHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-12(14)5-10(18-11(12)17)7-15-6-8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2.
What are the key properties of 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one has a molecular weight of 257.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one is sourced from PubChem (CID 106492962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).