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

C8H12F3N3O2S — CID 80623719

IUPAC2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3O2S/c1-15-3-2-12-4-6-13-14-7(17-6)16-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyFERQOAWJIKQPIG-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.22
Rot. Bonds7

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

2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80623719) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80623719
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3O2S/c1-15-3-2-12-4-6-13-14-7(17-6)16-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyFERQOAWJIKQPIG-UHFFFAOYSA-N
XLogP1.22
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.22
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 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80623719) is 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(OCC(F)(F)F)s1.
What is the InChIKey of 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is FERQOAWJIKQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-15-3-2-12-4-6-13-14-7(17-6)16-5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 271.26 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80623719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).