piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone

C13H16F3N2O+ — CID 162574733

IUPACpiperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)C=CCC=C1)[NH+]1CCNCC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-5-3-1-2-4-10(11)12(19)18-8-6-17-7-9-18/h2-5,17H,1,6-9H2/p+1
InChIKeyVKZJRWXMSVVZMQ-UHFFFAOYSA-O
MW273.28 g/mol
LogP0.38
Rot. Bonds1

About piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone

piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone (PubChem CID 162574733) has the molecular formula C13H16F3N2O+ and a molecular weight of 273.28 g/mol. Its IUPAC name is piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
PubChem CID162574733
Molecular FormulaC13H16F3N2O+
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namepiperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)C=CCC=C1)[NH+]1CCNCC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-5-3-1-2-4-10(11)12(19)18-8-6-17-7-9-18/h2-5,17H,1,6-9H2/p+1
InChIKeyVKZJRWXMSVVZMQ-UHFFFAOYSA-O
XLogP0.38
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The IUPAC name of piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone (CID 162574733) is piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone.
What is the SMILES notation for piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The canonical SMILES for piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone is O=C(C1=C(C(F)(F)F)C=CCC=C1)[NH+]1CCNCC1.
What is the InChIKey of piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The InChIKey is VKZJRWXMSVVZMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)11-5-3-1-2-4-10(11)12(19)18-8-6-17-7-9-18/h2-5,17H,1,6-9H2/p+1.
What are the key properties of piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone has a molecular weight of 273.28 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone is sourced from PubChem (CID 162574733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).