2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C8H9F6N3OS — CID 166271452

IUPAC2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1nsc(NCC(O)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C8H9F6N3OS/c1-2-4-16-5(19-17-4)15-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3,(H,15,16,17)
InChIKeyBRSHJQIZZGTUGI-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.37
Rot. Bonds4

About 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 166271452) has the molecular formula C8H9F6N3OS and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID166271452
Molecular FormulaC8H9F6N3OS
Molecular Weight309.24 g/mol
Exact Mass309.04
IUPAC Name2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1nsc(NCC(O)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C8H9F6N3OS/c1-2-4-16-5(19-17-4)15-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3,(H,15,16,17)
InChIKeyBRSHJQIZZGTUGI-UHFFFAOYSA-N
XLogP2.37
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 166271452) is 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCc1nsc(NCC(O)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BRSHJQIZZGTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3OS/c1-2-4-16-5(19-17-4)15-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 309.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 166271452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).