2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine

C11H10F2N4O3 — CID 79772716

IUPAC2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H10F2N4O3/c1-14-5-4-8-15-11(20-16-8)9-6(12)2-3-7(10(9)13)17(18)19/h2-3,14H,4-5H2,1H3
InChIKeyOGPIFXHLBYXURG-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.68
Rot. Bonds5

About 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine

2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 79772716) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID79772716
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H10F2N4O3/c1-14-5-4-8-15-11(20-16-8)9-6(12)2-3-7(10(9)13)17(18)19/h2-3,14H,4-5H2,1H3
InChIKeyOGPIFXHLBYXURG-UHFFFAOYSA-N
XLogP1.68
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79755402
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 79757174
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82879699
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65462851

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 79772716) is 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2c(F)ccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is OGPIFXHLBYXURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-14-5-4-8-15-11(20-16-8)9-6(12)2-3-7(10(9)13)17(18)19/h2-3,14H,4-5H2,1H3.
What are the key properties of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 284.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).