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

C13H20F3N3O2 — CID 103145986

IUPAC4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCC(N)(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C13H20F3N3O2/c1-9-2-5-12(17,6-3-9)11-18-10(19-21-11)4-7-20-8-13(14,15)16/h9H,2-8,17H2,1H3
InChIKeyLJRAXIFNMVSZLB-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.56
Rot. Bonds5

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

4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 103145986) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID103145986
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCC(N)(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C13H20F3N3O2/c1-9-2-5-12(17,6-3-9)11-18-10(19-21-11)4-7-20-8-13(14,15)16/h9H,2-8,17H2,1H3
InChIKeyLJRAXIFNMVSZLB-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 103145986) is 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CC1CCC(N)(c2nc(CCOCC(F)(F)F)no2)CC1.
What is the InChIKey of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is LJRAXIFNMVSZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-9-2-5-12(17,6-3-9)11-18-10(19-21-11)4-7-20-8-13(14,15)16/h9H,2-8,17H2,1H3.
What are the key properties of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 103145986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).