5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine

C8H13F3N4O — CID 106963925

IUPAC5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine
SMILESNCCc1nnc(NCCCC(F)(F)F)o1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)3-1-5-13-7-15-14-6(16-7)2-4-12/h1-5,12H2,(H,13,15)
InChIKeyFKPGBHMDVAZMDT-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.33
Rot. Bonds6

About 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine

5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106963925) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106963925
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine
SMILESNCCc1nnc(NCCCC(F)(F)F)o1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)3-1-5-13-7-15-14-6(16-7)2-4-12/h1-5,12H2,(H,13,15)
InChIKeyFKPGBHMDVAZMDT-UHFFFAOYSA-N
XLogP1.33
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine (CID 106963925) is 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine is NCCc1nnc(NCCCC(F)(F)F)o1.
What is the InChIKey of 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is FKPGBHMDVAZMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c9-8(10,11)3-1-5-13-7-15-14-6(16-7)2-4-12/h1-5,12H2,(H,13,15).
What are the key properties of 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine?
5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 238.21 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).