5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C11H11F2N5O3 — CID 133487627

IUPAC5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H11F2N5O3/c1-17(2)11-15-9(21-16-11)5-14-10-7(12)3-6(18(19)20)4-8(10)13/h3-4,14H,5H2,1-2H3
InChIKeyZUCHAHJYDAJUKU-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.93
Rot. Bonds5

About 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 133487627) has the molecular formula C11H11F2N5O3 and a molecular weight of 299.24 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID133487627
Molecular FormulaC11H11F2N5O3
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H11F2N5O3/c1-17(2)11-15-9(21-16-11)5-14-10-7(12)3-6(18(19)20)4-8(10)13/h3-4,14H,5H2,1-2H3
InChIKeyZUCHAHJYDAJUKU-UHFFFAOYSA-N
XLogP1.93
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487602
2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 103828478
5-[(tert-butylamino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 115741669
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133497528
5-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487663
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
2-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrobenzamide
CID 56801772
2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 103828575
2,6-difluoro-4-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832701

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (CID 133487627) is 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is CN(C)c1noc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is ZUCHAHJYDAJUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O3/c1-17(2)11-15-9(21-16-11)5-14-10-7(12)3-6(18(19)20)4-8(10)13/h3-4,14H,5H2,1-2H3.
What are the key properties of 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 299.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 133487627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).