[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C6H8F3N3O2S — CID 102630580

IUPAC[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCOC(F)(F)F)o1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)13-1-2-15-5-12-11-4(3-10)14-5/h1-3,10H2
InChIKeyMQWORKXKQSZWJO-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.16
Rot. Bonds5

About [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630580) has the molecular formula C6H8F3N3O2S and a molecular weight of 243.21 g/mol. Its IUPAC name is [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630580
Molecular FormulaC6H8F3N3O2S
Molecular Weight243.21 g/mol
Exact Mass243.03
IUPAC Name[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCOC(F)(F)F)o1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)13-1-2-15-5-12-11-4(3-10)14-5/h1-3,10H2
InChIKeyMQWORKXKQSZWJO-UHFFFAOYSA-N
XLogP1.16
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.16
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 [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630580) is [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCOC(F)(F)F)o1.
What is the InChIKey of [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is MQWORKXKQSZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S/c7-6(8,9)13-1-2-15-5-12-11-4(3-10)14-5/h1-3,10H2.
What are the key properties of [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 243.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).