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

C12H13F2NO3 — CID 106492239

IUPAC3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
SMILESCOc1ccccc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H13F2NO3/c1-17-10-5-3-2-4-9(10)15-7-8-6-12(13,14)11(16)18-8/h2-5,8,15H,6-7H2,1H3
InChIKeyXULLMBJSAPBLBK-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.06
Rot. Bonds4

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

3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one (PubChem CID 106492239) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
PubChem CID106492239
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
SMILESCOc1ccccc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H13F2NO3/c1-17-10-5-3-2-4-9(10)15-7-8-6-12(13,14)11(16)18-8/h2-5,8,15H,6-7H2,1H3
InChIKeyXULLMBJSAPBLBK-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
CID 106492495
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
2-methoxy-N-[(4-propyl-1,3-dioxolan-2-yl)methyl]aniline
CID 23338370
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776
5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
3,3-difluoro-5-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
CID 106492452

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one (CID 106492239) is 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one is COc1ccccc1NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one?
The InChIKey is XULLMBJSAPBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-17-10-5-3-2-4-9(10)15-7-8-6-12(13,14)11(16)18-8/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one?
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one has a molecular weight of 257.24 g/mol, XLogP of 2.06, 4 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-methoxyanilino)methyl]oxolan-2-one is sourced from PubChem (CID 106492239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).