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

C13H15FN4O3 — CID 62137598

IUPACN-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H15FN4O3/c1-13(2,3)15-7-11-16-17-12(21-11)9-6-8(14)4-5-10(9)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyVOSGTMNTWKRKES-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.67
Rot. Bonds4

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

N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 62137598) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID62137598
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC NameN-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H15FN4O3/c1-13(2,3)15-7-11-16-17-12(21-11)9-6-8(14)4-5-10(9)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyVOSGTMNTWKRKES-UHFFFAOYSA-N
XLogP2.67
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 62137598) is N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnc(-c2cc(F)ccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is VOSGTMNTWKRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-13(2,3)15-7-11-16-17-12(21-11)9-6-8(14)4-5-10(9)18(19)20/h4-6,15H,7H2,1-3H3.
What are the key properties of N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 294.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).