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

C12H19F2N3O3 — CID 103146338

IUPAC[4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(CCOCC(F)F)no2)CCOCC1
InChIInChI=1S/C12H19F2N3O3/c13-9(14)7-19-4-1-10-16-11(20-17-10)12(8-15)2-5-18-6-3-12/h9H,1-8,15H2
InChIKeyMNHAAORNVHYPMV-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.90
Rot. Bonds7

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

[4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 103146338) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID103146338
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name[4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(CCOCC(F)F)no2)CCOCC1
InChIInChI=1S/C12H19F2N3O3/c13-9(14)7-19-4-1-10-16-11(20-17-10)12(8-15)2-5-18-6-3-12/h9H,1-8,15H2
InChIKeyMNHAAORNVHYPMV-UHFFFAOYSA-N
XLogP0.90
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.90
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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 103146338) is [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is NCC1(c2nc(CCOCC(F)F)no2)CCOCC1.
What is the InChIKey of [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is MNHAAORNVHYPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O3/c13-9(14)7-19-4-1-10-16-11(20-17-10)12(8-15)2-5-18-6-3-12/h9H,1-8,15H2.
What are the key properties of [4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 291.30 g/mol, XLogP of 0.90, 7 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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 103146338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).