2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

C7H10F3N3O2 — CID 79463003

IUPAC2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C7H10F3N3O2/c8-7(9,10)3-5-12-6(15-13-5)4-14-2-1-11/h1-4,11H2
InChIKeyNFWKDICZXBLQLY-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.65
Rot. Bonds5

About 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79463003) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79463003
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C7H10F3N3O2/c8-7(9,10)3-5-12-6(15-13-5)4-14-2-1-11/h1-4,11H2
InChIKeyNFWKDICZXBLQLY-UHFFFAOYSA-N
XLogP0.65
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.65
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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Related Compounds

2-[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334110
1-{5-[(Propan-2-yloxy)methyl]-1,2,4-oxadiazol-3-yl}ethan-1-amine
CID 112603748
1-[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 20099236
1-[5-(Ethoxymethyl)-1,2,4-oxadiazol-3-yl]ethan-1-amine
CID 61323564
5-[(Azetidin-3-yloxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 63105912
N-{2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
CID 91917647
2-[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 68754047
[1-Amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate
CID 68754048
1-[3-(2-Aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate
CID 68755162
2-[5-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61654693
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 61736422
5-(Piperidin-4-yloxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 63871384

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79463003) is 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is NCCOCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is NFWKDICZXBLQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c8-7(9,10)3-5-12-6(15-13-5)4-14-2-1-11/h1-4,11H2.
What are the key properties of 2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 225.17 g/mol, XLogP of 0.65, 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-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79463003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).