1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C13H20F3N3O2 — CID 103145987

IUPAC1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CCOCC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)9-20-8-5-10-18-11(21-19-10)12(17)6-3-1-2-4-7-12/h1-9,17H2
InChIKeyDKQHHJLHRBAUQZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.70
Rot. Bonds5

About 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 103145987) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID103145987
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CCOCC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)9-20-8-5-10-18-11(21-19-10)12(17)6-3-1-2-4-7-12/h1-9,17H2
InChIKeyDKQHHJLHRBAUQZ-UHFFFAOYSA-N
XLogP2.70
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-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 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 103145987) is 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is NC1(c2nc(CCOCC(F)(F)F)no2)CCCCCC1.
What is the InChIKey of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is DKQHHJLHRBAUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c14-13(15,16)9-20-8-5-10-18-11(21-19-10)12(17)6-3-1-2-4-7-12/h1-9,17H2.
What are the key properties of 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 103145987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).