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

C12H12F2N4O3 — CID 79753728

IUPAC1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H12F2N4O3/c1-6(15-2)5-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h3-4,6,15H,5H2,1-2H3
InChIKeyNLLACGRWQZGOHL-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.07
Rot. Bonds5

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

1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (PubChem CID 79753728) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
PubChem CID79753728
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H12F2N4O3/c1-6(15-2)5-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h3-4,6,15H,5H2,1-2H3
InChIKeyNLLACGRWQZGOHL-UHFFFAOYSA-N
XLogP2.07
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.07
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'}

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

N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79756592
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
N-methyl-1-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081497
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79768439

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (CID 79753728) is 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is CNC(C)Cc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1.
What is the InChIKey of 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The InChIKey is NLLACGRWQZGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-6(15-2)5-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine has a molecular weight of 298.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 79753728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).