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

C9H13F4N3S — CID 106293829

IUPAC3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H13F4N3S/c1-8(2,3)6-15-7(17-16-6)14-4-9(12,13)5(10)11/h5H,4H2,1-3H3,(H,14,15,16)
InChIKeyWKVDTLKLMILCGO-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.15
Rot. Bonds4

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

3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106293829) has the molecular formula C9H13F4N3S and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine
PubChem CID106293829
Molecular FormulaC9H13F4N3S
Molecular Weight271.28 g/mol
Exact Mass271.08
IUPAC Name3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H13F4N3S/c1-8(2,3)6-15-7(17-16-6)14-4-9(12,13)5(10)11/h5H,4H2,1-3H3,(H,14,15,16)
InChIKeyWKVDTLKLMILCGO-UHFFFAOYSA-N
XLogP3.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine (CID 106293829) is 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCC(F)(F)C(F)F)n1.
What is the InChIKey of 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WKVDTLKLMILCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3S/c1-8(2,3)6-15-7(17-16-6)14-4-9(12,13)5(10)11/h5H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 271.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106293829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).