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

C12H12F2N4O3 — CID 107122801

IUPAC1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C12H12F2N4O3/c1-3-15-6(2)11-16-17-12(21-11)8-4-7(13)5-9(10(8)14)18(19)20/h4-6,15H,3H2,1-2H3
InChIKeyDUGOYTKMARWDNU-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.59
Rot. Bonds5

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

1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (PubChem CID 107122801) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
PubChem CID107122801
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C12H12F2N4O3/c1-3-15-6(2)11-16-17-12(21-11)8-4-7(13)5-9(10(8)14)18(19)20/h4-6,15H,3H2,1-2H3
InChIKeyDUGOYTKMARWDNU-UHFFFAOYSA-N
XLogP2.59
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.59
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-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62162522
2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686
1-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62164275
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
N-ethyl-1-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164274
1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107122762
N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137598
N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 107952660
3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
CID 107122764

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (CID 107122801) is 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is CCNC(C)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2F)o1.
What is the InChIKey of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The InChIKey is DUGOYTKMARWDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-3-15-6(2)11-16-17-12(21-11)8-4-7(13)5-9(10(8)14)18(19)20/h4-6,15H,3H2,1-2H3.
What are the key properties of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine has a molecular weight of 298.25 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 107122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).