2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride

C14H15ClF3N3OS — CID 177057865

IUPAC2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride
SMILESFC(F)(F)c1nnc(Oc2ccc(C3CC[NH2+]CC3)cc2)s1.[Cl-]
InChIInChI=1S/C14H14F3N3OS.ClH/c15-14(16,17)12-19-20-13(22-12)21-11-3-1-9(2-4-11)10-5-7-18-8-6-10;/h1-4,10,18H,5-8H2;1H
InChIKeyFENLWPHAQZYLHM-UHFFFAOYSA-N
MW365.81 g/mol
LogP-0.21
Rot. Bonds3

About 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride

2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride (PubChem CID 177057865) has the molecular formula C14H15ClF3N3OS and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride.

Molecular Properties

Compound Name2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride
PubChem CID177057865
Molecular FormulaC14H15ClF3N3OS
Molecular Weight365.81 g/mol
Exact Mass365.06
IUPAC Name2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride
SMILESFC(F)(F)c1nnc(Oc2ccc(C3CC[NH2+]CC3)cc2)s1.[Cl-]
InChIInChI=1S/C14H14F3N3OS.ClH/c15-14(16,17)12-19-20-13(22-12)21-11-3-1-9(2-4-11)10-5-7-18-8-6-10;/h1-4,10,18H,5-8H2;1H
InChIKeyFENLWPHAQZYLHM-UHFFFAOYSA-N
XLogP-0.21
TPSA51.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride?
The IUPAC name of 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride (CID 177057865) is 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride.
What is the SMILES notation for 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride?
The canonical SMILES for 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride is FC(F)(F)c1nnc(Oc2ccc(C3CC[NH2+]CC3)cc2)s1.[Cl-].
What is the InChIKey of 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride?
The InChIKey is FENLWPHAQZYLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS.ClH/c15-14(16,17)12-19-20-13(22-12)21-11-3-1-9(2-4-11)10-5-7-18-8-6-10;/h1-4,10,18H,5-8H2;1H.
What are the key properties of 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride?
2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride has a molecular weight of 365.81 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ium-4-ylphenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole chloride is sourced from PubChem (CID 177057865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).