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

C9H13F4N3O2S — CID 80624189

IUPAC2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H13F4N3O2S/c1-17-3-2-14-4-6-15-16-8(19-6)18-5-9(12,13)7(10)11/h7,14H,2-5H2,1H3
InChIKeyWBZKUPMJHOOPJD-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.55
Rot. Bonds9

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

2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624189) has the molecular formula C9H13F4N3O2S and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624189
Molecular FormulaC9H13F4N3O2S
Molecular Weight303.28 g/mol
Exact Mass303.07
IUPAC Name2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H13F4N3O2S/c1-17-3-2-14-4-6-15-16-8(19-6)18-5-9(12,13)7(10)11/h7,14H,2-5H2,1H3
InChIKeyWBZKUPMJHOOPJD-UHFFFAOYSA-N
XLogP1.55
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624189) is 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(OCC(F)(F)C(F)F)s1.
What is the InChIKey of 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is WBZKUPMJHOOPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3O2S/c1-17-3-2-14-4-6-15-16-8(19-6)18-5-9(12,13)7(10)11/h7,14H,2-5H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 303.28 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).