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

C11H11FN4O3 — CID 55124349

IUPAC1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C11H11FN4O3/c1-2-9(13)11-15-14-10(19-11)7-4-3-6(16(17)18)5-8(7)12/h3-5,9H,2,13H2,1H3
InChIKeyNLPDAAMBLWJZID-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.19
Rot. Bonds4

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

1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 55124349) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID55124349
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C11H11FN4O3/c1-2-9(13)11-15-14-10(19-11)7-4-3-6(16(17)18)5-8(7)12/h3-5,9H,2,13H2,1H3
InChIKeyNLPDAAMBLWJZID-UHFFFAOYSA-N
XLogP2.19
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.19
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-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164281
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
2-(4-bromo-2-fluorophenyl)-5-(1-bromopropyl)-1,3,4-oxadiazole
CID 55124393
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[5-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 55124349) is 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1.
What is the InChIKey of 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is NLPDAAMBLWJZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c1-2-9(13)11-15-14-10(19-11)7-4-3-6(16(17)18)5-8(7)12/h3-5,9H,2,13H2,1H3.
What are the key properties of 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
1-[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 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 55124349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).