3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3S — CID 65271023

IUPAC3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-7(2,3)5-13-6(15-14-5)12-4-8(9,10)11/h4H2,1-3H3,(H,12,13,14)
InChIKeyBBMLWEUKRHBUIT-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.81
Rot. Bonds2

About 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65271023) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65271023
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-7(2,3)5-13-6(15-14-5)12-4-8(9,10)11/h4H2,1-3H3,(H,12,13,14)
InChIKeyBBMLWEUKRHBUIT-UHFFFAOYSA-N
XLogP2.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 65271023) is 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCC(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BBMLWEUKRHBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-7(2,3)5-13-6(15-14-5)12-4-8(9,10)11/h4H2,1-3H3,(H,12,13,14).
What are the key properties of 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 239.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).