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

C13H15F3N2O — CID 162574734

IUPACpiperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)C=CCC=C1)N1CCNCC1
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
InChIKeyVKZJRWXMSVVZMQ-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.79
Rot. Bonds1

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

piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone (PubChem CID 162574734) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
PubChem CID162574734
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Namepiperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)C=CCC=C1)N1CCNCC1
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
InChIKeyVKZJRWXMSVVZMQ-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The IUPAC name of piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone (CID 162574734) is piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The canonical SMILES for piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone is O=C(C1=C(C(F)(F)F)C=CCC=C1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
The InChIKey is VKZJRWXMSVVZMQ-UHFFFAOYSA-N. 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.
What are the key properties of piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone?
piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone has a molecular weight of 272.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone is sourced from PubChem (CID 162574734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).