3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one

C13H15F2NO3 — CID 106492495

IUPAC3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
SMILESCOCc1ccccc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C13H15F2NO3/c1-18-8-9-4-2-3-5-11(9)16-7-10-6-13(14,15)12(17)19-10/h2-5,10,16H,6-8H2,1H3
InChIKeyVSSHJKVMCRFDLO-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.20
Rot. Bonds5

About 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one

3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one (PubChem CID 106492495) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
PubChem CID106492495
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
SMILESCOCc1ccccc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C13H15F2NO3/c1-18-8-9-4-2-3-5-11(9)16-7-10-6-13(14,15)12(17)19-10/h2-5,10,16H,6-8H2,1H3
InChIKeyVSSHJKVMCRFDLO-UHFFFAOYSA-N
XLogP2.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492956
3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
N-(2-fluoroethyl)-2-(methoxymethyl)aniline
CID 80695014
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
N-(cyclohex-3-en-1-ylmethyl)-2-(methoxymethyl)aniline
CID 43677789
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492674

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one (CID 106492495) is 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one is COCc1ccccc1NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one?
The InChIKey is VSSHJKVMCRFDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-18-8-9-4-2-3-5-11(9)16-7-10-6-13(14,15)12(17)19-10/h2-5,10,16H,6-8H2,1H3.
What are the key properties of 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one?
3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one has a molecular weight of 271.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one is sourced from PubChem (CID 106492495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).