5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine

C12H21F3N4O — CID 106963978

IUPAC5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NCCCCC(F)(F)F)o1
InChIInChI=1S/C12H21F3N4O/c1-11(2,3)17-8-9-18-19-10(20-9)16-7-5-4-6-12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19)
InChIKeyUJZRNHBUANGNBO-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.10
Rot. Bonds7

About 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine

5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106963978) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
PubChem CID106963978
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NCCCCC(F)(F)F)o1
InChIInChI=1S/C12H21F3N4O/c1-11(2,3)17-8-9-18-19-10(20-9)16-7-5-4-6-12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19)
InChIKeyUJZRNHBUANGNBO-UHFFFAOYSA-N
XLogP3.10
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine (CID 106963978) is 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine is CC(C)(C)NCc1nnc(NCCCCC(F)(F)F)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is UJZRNHBUANGNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-11(2,3)17-8-9-18-19-10(20-9)16-7-5-4-6-12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 294.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).