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

C11H11FN4O3 — CID 55035144

IUPAC3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C11H11FN4O3/c12-9-6-7(16(17)18)3-4-8(9)11-15-14-10(19-11)2-1-5-13/h3-4,6H,1-2,5,13H2
InChIKeyINJFHXXKSYZRGZ-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.68
Rot. Bonds5

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

3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 55035144) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID55035144
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C11H11FN4O3/c12-9-6-7(16(17)18)3-4-8(9)11-15-14-10(19-11)2-1-5-13/h3-4,6H,1-2,5,13H2
InChIKeyINJFHXXKSYZRGZ-UHFFFAOYSA-N
XLogP1.68
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.68
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

2-[5-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298
2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55034720
1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124349
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070768
3-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 64955725
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164281
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142
2-[5-(4-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069536
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 107952621
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81262985
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 55035144) is 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2ccc([N+](=O)[O-])cc2F)o1.
What is the InChIKey of 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is INJFHXXKSYZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c12-9-6-7(16(17)18)3-4-8(9)11-15-14-10(19-11)2-1-5-13/h3-4,6H,1-2,5,13H2.
What are the key properties of 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 266.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 55035144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).