2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole

C13H14F3N2S+ — CID 7131992

IUPAC2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(C3CC[NH2+]CC3)nc2c1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)9-1-2-11-10(7-9)18-12(19-11)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2/p+1
InChIKeyTVCHTNHZBYJKSL-UHFFFAOYSA-O
MW287.33 g/mol
LogP2.76
Rot. Bonds1

About 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole

2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 7131992) has the molecular formula C13H14F3N2S+ and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID7131992
Molecular FormulaC13H14F3N2S+
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(C3CC[NH2+]CC3)nc2c1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)9-1-2-11-10(7-9)18-12(19-11)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2/p+1
InChIKeyTVCHTNHZBYJKSL-UHFFFAOYSA-O
XLogP2.76
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole (CID 7131992) is 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2sc(C3CC[NH2+]CC3)nc2c1.
What is the InChIKey of 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is TVCHTNHZBYJKSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13F3N2S/c14-13(15,16)9-1-2-11-10(7-9)18-12(19-11)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2/p+1.
What are the key properties of 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole?
2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 287.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 7131992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).