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

C12H18F3N3O2 — CID 103145999

IUPAC2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-6-5-10-17-11(20-18-10)8-3-1-2-4-9(8)16/h8-9H,1-7,16H2
InChIKeyBTKHMIMOCMCEQY-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.18
Rot. Bonds5

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

2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 103145999) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID103145999
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-6-5-10-17-11(20-18-10)8-3-1-2-4-9(8)16/h8-9H,1-7,16H2
InChIKeyBTKHMIMOCMCEQY-UHFFFAOYSA-N
XLogP2.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 103145999) is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCCC1c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is BTKHMIMOCMCEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-6-5-10-17-11(20-18-10)8-3-1-2-4-9(8)16/h8-9H,1-7,16H2.
What are the key properties of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 293.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 103145999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).