2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C9H14F3N3O2S — CID 82958388

IUPAC2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3O2S/c1-16-5-3-13-6-7-14-15-8(18-7)17-4-2-9(10,11)12/h13H,2-6H2,1H3
InChIKeyIDPDQSMTRYHLJW-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.61
Rot. Bonds8

About 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 82958388) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID82958388
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3O2S/c1-16-5-3-13-6-7-14-15-8(18-7)17-4-2-9(10,11)12/h13H,2-6H2,1H3
InChIKeyIDPDQSMTRYHLJW-UHFFFAOYSA-N
XLogP1.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-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-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 82958388) is 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(OCCC(F)(F)F)s1.
What is the InChIKey of 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is IDPDQSMTRYHLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-16-5-3-13-6-7-14-15-8(18-7)17-4-2-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 285.29 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 82958388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).