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

C12H12F2N4O3 — CID 115428156

IUPAC2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H12F2N4O3/c1-12(2,5-15)11-16-10(17-21-11)8-6(13)3-4-7(9(8)14)18(19)20/h3-4H,5,15H2,1-2H3
InChIKeyFZQCQFHRMXFPCN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.16
Rot. Bonds4

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

2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 115428156) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID115428156
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H12F2N4O3/c1-12(2,5-15)11-16-10(17-21-11)8-6(13)3-4-7(9(8)14)18(19)20/h3-4H,5,15H2,1-2H3
InChIKeyFZQCQFHRMXFPCN-UHFFFAOYSA-N
XLogP2.16
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.16
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-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 79757384
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79756592
4-(2,6-difluoro-3-nitrophenyl)-1,3,5-triazin-2-amine
CID 79767338
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
CID 79755846
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
2-(2,6-difluoro-3-nitrophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511895

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 115428156) is 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)(CN)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1.
What is the InChIKey of 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is FZQCQFHRMXFPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-12(2,5-15)11-16-10(17-21-11)8-6(13)3-4-7(9(8)14)18(19)20/h3-4H,5,15H2,1-2H3.
What are the key properties of 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 298.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 115428156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).