3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one

C15H19F2NO3 — CID 106492452

IUPAC3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
SMILESCc1ccc(OCC(C)NCC2CC(F)(F)C(=O)O2)cc1
InChIInChI=1S/C15H19F2NO3/c1-10-3-5-12(6-4-10)20-9-11(2)18-8-13-7-15(16,17)14(19)21-13/h3-6,11,13,18H,7-9H2,1-2H3
InChIKeyGYTNZNZVJJQQOD-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.30
Rot. Bonds6

About 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one

3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one (PubChem CID 106492452) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
PubChem CID106492452
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
SMILESCc1ccc(OCC(C)NCC2CC(F)(F)C(=O)O2)cc1
InChIInChI=1S/C15H19F2NO3/c1-10-3-5-12(6-4-10)20-9-11(2)18-8-13-7-15(16,17)14(19)21-13/h3-6,11,13,18H,7-9H2,1-2H3
InChIKeyGYTNZNZVJJQQOD-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499
N-(1,3-dioxan-4-ylmethyl)-1-(4-methylphenoxy)propan-2-amine
CID 81101195
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492953
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492478
5-[(1-cyclopentylethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492650
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,3-difluorooxolan-2-one
CID 106492486
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
N-[1-(4-methylphenoxy)propan-2-yl]cyclopentanamine
CID 61168103
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
CID 81430543

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one (CID 106492452) is 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one is Cc1ccc(OCC(C)NCC2CC(F)(F)C(=O)O2)cc1.
What is the InChIKey of 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one?
The InChIKey is GYTNZNZVJJQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-10-3-5-12(6-4-10)20-9-11(2)18-8-13-7-15(16,17)14(19)21-13/h3-6,11,13,18H,7-9H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one has a molecular weight of 299.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one is sourced from PubChem (CID 106492452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).