2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C9H14F3N3O2 — CID 79258678

IUPAC2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCCOCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2/c1-2-3-16-5-7-14-8(17-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyRSMDTCKNMPFTDZ-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.65
Rot. Bonds7

About 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79258678) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79258678
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCCOCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2/c1-2-3-16-5-7-14-8(17-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyRSMDTCKNMPFTDZ-UHFFFAOYSA-N
XLogP1.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79258678) is 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCCOCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is RSMDTCKNMPFTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-3-16-5-7-14-8(17-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 253.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79258678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).