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

C11H10F2N4O3 — CID 79756258

IUPACN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C11H10F2N4O3/c1-2-14-5-8-15-11(16-20-8)9-6(12)3-4-7(10(9)13)17(18)19/h3-4,14H,2,5H2,1H3
InChIKeyUPDYFYBWLXYRQT-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.03
Rot. Bonds5

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

N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79756258) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79756258
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC NameN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C11H10F2N4O3/c1-2-14-5-8-15-11(16-20-8)9-6(12)3-4-7(10(9)13)17(18)19/h3-4,14H,2,5H2,1H3
InChIKeyUPDYFYBWLXYRQT-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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]prop-2-en-1-amine
CID 79756592
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 79760084
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79756258) is N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1.
What is the InChIKey of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is UPDYFYBWLXYRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-2-14-5-8-15-11(16-20-8)9-6(12)3-4-7(10(9)13)17(18)19/h3-4,14H,2,5H2,1H3.
What are the key properties of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 284.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79756258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).