1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

C13H16ClF3N2OS — CID 119400517

IUPAC1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)10-2-1-3-11(8-10)20-9-12(19)18-6-4-17-5-7-18;/h1-3,8,17H,4-7,9H2;1H
InChIKeyTYIUTQBZZYHTSD-UHFFFAOYSA-N
MW340.80 g/mol
LogP2.65
Rot. Bonds3

About 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (PubChem CID 119400517) has the molecular formula C13H16ClF3N2OS and a molecular weight of 340.80 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
PubChem CID119400517
Molecular FormulaC13H16ClF3N2OS
Molecular Weight340.80 g/mol
Exact Mass340.06
IUPAC Name1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)10-2-1-3-11(8-10)20-9-12(19)18-6-4-17-5-7-18;/h1-3,8,17H,4-7,9H2;1H
InChIKeyTYIUTQBZZYHTSD-UHFFFAOYSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The IUPAC name of 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (CID 119400517) is 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The canonical SMILES for 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is Cl.O=C(CSc1cccc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The InChIKey is TYIUTQBZZYHTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS.ClH/c14-13(15,16)10-2-1-3-11(8-10)20-9-12(19)18-6-4-17-5-7-18;/h1-3,8,17H,4-7,9H2;1H.
What are the key properties of 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride has a molecular weight of 340.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is sourced from PubChem (CID 119400517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).