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

C7H10F3N3O2S — CID 102630386

IUPAC[5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCOCC(F)(F)F)o1
InChIInChI=1S/C7H10F3N3O2S/c8-7(9,10)4-14-1-2-16-6-13-12-5(3-11)15-6/h1-4,11H2
InChIKeyNFTDTRBINFIKOW-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.20
Rot. Bonds6

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

[5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630386) has the molecular formula C7H10F3N3O2S and a molecular weight of 257.24 g/mol. Its IUPAC name is [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630386
Molecular FormulaC7H10F3N3O2S
Molecular Weight257.24 g/mol
Exact Mass257.04
IUPAC Name[5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCOCC(F)(F)F)o1
InChIInChI=1S/C7H10F3N3O2S/c8-7(9,10)4-14-1-2-16-6-13-12-5(3-11)15-6/h1-4,11H2
InChIKeyNFTDTRBINFIKOW-UHFFFAOYSA-N
XLogP1.20
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.20
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-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630386) is [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCOCC(F)(F)F)o1.
What is the InChIKey of [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is NFTDTRBINFIKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2S/c8-7(9,10)4-14-1-2-16-6-13-12-5(3-11)15-6/h1-4,11H2.
What are the key properties of [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 257.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).