2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine

C11H18F3N3O — CID 43559934

IUPAC2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine
SMILESCCCCCCC(C)(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-3-4-5-6-7-10(2,15)8-16-9(18-17-8)11(12,13)14/h3-7,15H2,1-2H3
InChIKeyGPTUZTKVFSWZGV-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.23
Rot. Bonds6

About 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine

2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine (PubChem CID 43559934) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine
PubChem CID43559934
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine
SMILESCCCCCCC(C)(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-3-4-5-6-7-10(2,15)8-16-9(18-17-8)11(12,13)14/h3-7,15H2,1-2H3
InChIKeyGPTUZTKVFSWZGV-UHFFFAOYSA-N
XLogP3.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine?
The IUPAC name of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine (CID 43559934) is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine is CCCCCCC(C)(N)c1noc(C(F)(F)F)n1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine?
The InChIKey is GPTUZTKVFSWZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-3-4-5-6-7-10(2,15)8-16-9(18-17-8)11(12,13)14/h3-7,15H2,1-2H3.
What are the key properties of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine?
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-2-amine is sourced from PubChem (CID 43559934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).