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

C12H21F3N4O — CID 106963979

IUPAC5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NCCCCC(F)(F)F)o1
InChIInChI=1S/C12H21F3N4O/c1-9(2)7-16-8-10-18-19-11(20-10)17-6-4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,17,19)
InChIKeyGJXNTUPJCWMQTK-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.96
Rot. Bonds9

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

5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106963979) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
PubChem CID106963979
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NCCCCC(F)(F)F)o1
InChIInChI=1S/C12H21F3N4O/c1-9(2)7-16-8-10-18-19-11(20-10)17-6-4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,17,19)
InChIKeyGJXNTUPJCWMQTK-UHFFFAOYSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.96
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-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine (CID 106963979) is 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine is CC(C)CNCc1nnc(NCCCCC(F)(F)F)o1.
What is the InChIKey of 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is GJXNTUPJCWMQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-9(2)7-16-8-10-18-19-11(20-10)17-6-4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,17,19).
What are the key properties of 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine?
5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 294.32 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropylamino)methyl]-N-(5,5,5-trifluoropentyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).