1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine

C13H17F3N2 — CID 144657308

IUPAC1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=C(CN2CCNCC2)CC=CC=C1
InChIInChI=1S/C13H17F3N2/c14-13(15,16)12-5-3-1-2-4-11(12)10-18-8-6-17-7-9-18/h1-3,5,17H,4,6-10H2
InChIKeyDAPUGGLLKALXKZ-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.27
Rot. Bonds2

About 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine

1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine (PubChem CID 144657308) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine
PubChem CID144657308
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=C(CN2CCNCC2)CC=CC=C1
InChIInChI=1S/C13H17F3N2/c14-13(15,16)12-5-3-1-2-4-11(12)10-18-8-6-17-7-9-18/h1-3,5,17H,4,6-10H2
InChIKeyDAPUGGLLKALXKZ-UHFFFAOYSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine (CID 144657308) is 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine is FC(F)(F)C1=C(CN2CCNCC2)CC=CC=C1.
What is the InChIKey of 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine?
The InChIKey is DAPUGGLLKALXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-13(15,16)12-5-3-1-2-4-11(12)10-18-8-6-17-7-9-18/h1-3,5,17H,4,6-10H2.
What are the key properties of 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine?
1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine has a molecular weight of 258.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine is sourced from PubChem (CID 144657308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).