2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine

C6H9F3N4O2 — CID 103437052

IUPAC2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCCOCC(F)(F)F)o1
InChIInChI=1S/C6H9F3N4O2/c7-6(8,9)3-14-2-1-11-5-13-12-4(10)15-5/h1-3H2,(H2,10,12)(H,11,13)
InChIKeyCTUYEDFICAAKOJ-UHFFFAOYSA-N
MW226.16 g/mol
LogP0.64
Rot. Bonds5

About 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine

2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103437052) has the molecular formula C6H9F3N4O2 and a molecular weight of 226.16 g/mol. Its IUPAC name is 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine
PubChem CID103437052
Molecular FormulaC6H9F3N4O2
Molecular Weight226.16 g/mol
Exact Mass226.07
IUPAC Name2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCCOCC(F)(F)F)o1
InChIInChI=1S/C6H9F3N4O2/c7-6(8,9)3-14-2-1-11-5-13-12-4(10)15-5/h1-3H2,(H2,10,12)(H,11,13)
InChIKeyCTUYEDFICAAKOJ-UHFFFAOYSA-N
XLogP0.64
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine (CID 103437052) is 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine is Nc1nnc(NCCOCC(F)(F)F)o1.
What is the InChIKey of 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is CTUYEDFICAAKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O2/c7-6(8,9)3-14-2-1-11-5-13-12-4(10)15-5/h1-3H2,(H2,10,12)(H,11,13).
What are the key properties of 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine?
2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 226.16 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).