5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one

C13H15F2NO4 — CID 106492270

IUPAC5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCOc1ccc(NCC2CC(F)(F)C(=O)O2)cc1OC
InChIInChI=1S/C13H15F2NO4/c1-18-10-4-3-8(5-11(10)19-2)16-7-9-6-13(14,15)12(17)20-9/h3-5,9,16H,6-7H2,1-2H3
InChIKeyFQWPWGRHOPGABC-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.07
Rot. Bonds5

About 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one

5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492270) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
PubChem CID106492270
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCOc1ccc(NCC2CC(F)(F)C(=O)O2)cc1OC
InChIInChI=1S/C13H15F2NO4/c1-18-10-4-3-8(5-11(10)19-2)16-7-9-6-13(14,15)12(17)20-9/h3-5,9,16H,6-7H2,1-2H3
InChIKeyFQWPWGRHOPGABC-UHFFFAOYSA-N
XLogP2.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492836
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
4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
CID 106492310
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
CID 62066734
3,3-difluoro-5-[[(3-methylcyclobutyl)amino]methyl]oxolan-2-one
CID 106492902
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
CID 175531928

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one (CID 106492270) is 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one is COc1ccc(NCC2CC(F)(F)C(=O)O2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is FQWPWGRHOPGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-18-10-4-3-8(5-11(10)19-2)16-7-9-6-13(14,15)12(17)20-9/h3-5,9,16H,6-7H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one?
5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 287.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).