1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine

C13H19F3N2 — CID 173168578

IUPAC1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine
SMILESCC(C1=CC(C(F)(F)F)=CCC1)N1CCNCC1
InChIInChI=1S/C13H19F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h4,9-10,17H,2-3,5-8H2,1H3
InChIKeyKIFGNVMKHDNNTJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.49
Rot. Bonds2

About 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine

1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine (PubChem CID 173168578) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine
PubChem CID173168578
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine
SMILESCC(C1=CC(C(F)(F)F)=CCC1)N1CCNCC1
InChIInChI=1S/C13H19F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h4,9-10,17H,2-3,5-8H2,1H3
InChIKeyKIFGNVMKHDNNTJ-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine?
The IUPAC name of 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine (CID 173168578) is 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine is CC(C1=CC(C(F)(F)F)=CCC1)N1CCNCC1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine?
The InChIKey is KIFGNVMKHDNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-10(18-7-5-17-6-8-18)11-3-2-4-12(9-11)13(14,15)16/h4,9-10,17H,2-3,5-8H2,1H3.
What are the key properties of 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine?
1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine has a molecular weight of 260.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine is sourced from PubChem (CID 173168578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).