[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine

C12H18F3N3O3 — CID 103146054

IUPAC[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(CCOCC(F)(F)F)no2)CCOCC1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)8-20-4-1-9-17-10(21-18-9)11(7-16)2-5-19-6-3-11/h1-8,16H2
InChIKeyRDGQGSDLSIBZTM-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.20
Rot. Bonds6

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

[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 103146054) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID103146054
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(CCOCC(F)(F)F)no2)CCOCC1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)8-20-4-1-9-17-10(21-18-9)11(7-16)2-5-19-6-3-11/h1-8,16H2
InChIKeyRDGQGSDLSIBZTM-UHFFFAOYSA-N
XLogP1.20
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 103146054) is [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is NCC1(c2nc(CCOCC(F)(F)F)no2)CCOCC1.
What is the InChIKey of [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is RDGQGSDLSIBZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)8-20-4-1-9-17-10(21-18-9)11(7-16)2-5-19-6-3-11/h1-8,16H2.
What are the key properties of [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 309.29 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 103146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).