N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C12H13FN4O3 — CID 62164281

IUPACN-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C12H13FN4O3/c1-3-14-7(2)11-15-16-12(20-11)9-5-4-8(17(18)19)6-10(9)13/h4-7,14H,3H2,1-2H3
InChIKeyHTPHGBWAASDOOJ-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.45
Rot. Bonds5

About N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 62164281) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID62164281
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC NameN-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1
InChIInChI=1S/C12H13FN4O3/c1-3-14-7(2)11-15-16-12(20-11)9-5-4-8(17(18)19)6-10(9)13/h4-7,14H,3H2,1-2H3
InChIKeyHTPHGBWAASDOOJ-UHFFFAOYSA-N
XLogP2.45
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.45
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-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686
1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124349
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)furan-2-yl]ethanamine
CID 62499240
1-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62164275
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
1-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164952
N-ethyl-1-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164274

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 62164281) is N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is CCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2F)o1.
What is the InChIKey of N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is HTPHGBWAASDOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-3-14-7(2)11-15-16-12(20-11)9-5-4-8(17(18)19)6-10(9)13/h4-7,14H,3H2,1-2H3.
What are the key properties of N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 280.26 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 62164281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).