1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine

C15H21F3N2 — CID 123832271

IUPAC1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
SMILESCC1=CCC(C(F)(F)F)=C(C)C(CN2CCNCC2)=C1
InChIInChI=1S/C15H21F3N2/c1-11-3-4-14(15(16,17)18)12(2)13(9-11)10-20-7-5-19-6-8-20/h3,9,19H,4-8,10H2,1-2H3
InChIKeyUPTSDACQUMOKAH-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.05
Rot. Bonds2

About 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine

1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine (PubChem CID 123832271) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
PubChem CID123832271
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
SMILESCC1=CCC(C(F)(F)F)=C(C)C(CN2CCNCC2)=C1
InChIInChI=1S/C15H21F3N2/c1-11-3-4-14(15(16,17)18)12(2)13(9-11)10-20-7-5-19-6-8-20/h3,9,19H,4-8,10H2,1-2H3
InChIKeyUPTSDACQUMOKAH-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine (CID 123832271) is 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine is CC1=CCC(C(F)(F)F)=C(C)C(CN2CCNCC2)=C1.
What is the InChIKey of 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine?
The InChIKey is UPTSDACQUMOKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-11-3-4-14(15(16,17)18)12(2)13(9-11)10-20-7-5-19-6-8-20/h3,9,19H,4-8,10H2,1-2H3.
What are the key properties of 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine?
1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine has a molecular weight of 286.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,7-dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine is sourced from PubChem (CID 123832271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).