5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride

C12H13Cl2F4N3S — CID 162324380

IUPAC5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride
SMILESCl.Cl.Fc1cc2nc(N3CCNCC3)sc2cc1C(F)(F)F
InChIInChI=1S/C12H11F4N3S.2ClH/c13-8-6-9-10(5-7(8)12(14,15)16)20-11(18-9)19-3-1-17-2-4-19;;/h5-6,17H,1-4H2;2*1H
InChIKeyMFRLVSIGKAPEGL-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.71
Rot. Bonds1

About 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride

5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride (PubChem CID 162324380) has the molecular formula C12H13Cl2F4N3S and a molecular weight of 378.22 g/mol. Its IUPAC name is 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride.

Molecular Properties

Compound Name5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride
PubChem CID162324380
Molecular FormulaC12H13Cl2F4N3S
Molecular Weight378.22 g/mol
Exact Mass377.01
IUPAC Name5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride
SMILESCl.Cl.Fc1cc2nc(N3CCNCC3)sc2cc1C(F)(F)F
InChIInChI=1S/C12H11F4N3S.2ClH/c13-8-6-9-10(5-7(8)12(14,15)16)20-11(18-9)19-3-1-17-2-4-19;;/h5-6,17H,1-4H2;2*1H
InChIKeyMFRLVSIGKAPEGL-UHFFFAOYSA-N
XLogP3.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride?
The IUPAC name of 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride (CID 162324380) is 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride.
What is the SMILES notation for 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride?
The canonical SMILES for 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride is Cl.Cl.Fc1cc2nc(N3CCNCC3)sc2cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride?
The InChIKey is MFRLVSIGKAPEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3S.2ClH/c13-8-6-9-10(5-7(8)12(14,15)16)20-11(18-9)19-3-1-17-2-4-19;;/h5-6,17H,1-4H2;2*1H.
What are the key properties of 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride?
5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride has a molecular weight of 378.22 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-piperazin-1-yl-6-(trifluoromethyl)-1,3-benzothiazole;dihydrochloride is sourced from PubChem (CID 162324380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).