2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide

C13H11F2N3O4 — CID 51112335

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)on1
InChIInChI=1S/C13H11F2N3O4/c1-7-4-12(22-18-7)17-11(19)6-16-8-2-3-9-10(5-8)21-13(14,15)20-9/h2-5,16H,6H2,1H3,(H,17,19)
InChIKeyMHXPARNUWACDCB-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.36
Rot. Bonds4

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 51112335) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID51112335
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)on1
InChIInChI=1S/C13H11F2N3O4/c1-7-4-12(22-18-7)17-11(19)6-16-8-2-3-9-10(5-8)21-13(14,15)20-9/h2-5,16H,6H2,1H3,(H,17,19)
InChIKeyMHXPARNUWACDCB-UHFFFAOYSA-N
XLogP2.36
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 51112335) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)on1.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is MHXPARNUWACDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c1-7-4-12(22-18-7)17-11(19)6-16-8-2-3-9-10(5-8)21-13(14,15)20-9/h2-5,16H,6H2,1H3,(H,17,19).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 311.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 51112335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).