1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

C12H17F3N2 — CID 175814400

IUPAC1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=CC=CC(CN2CCNCC2)C1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17/h1-3,10,16H,4-9H2
InChIKeyRKSMJFAUAGHQTO-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.96
Rot. Bonds2

About 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (PubChem CID 175814400) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
PubChem CID175814400
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=CC=CC(CN2CCNCC2)C1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17/h1-3,10,16H,4-9H2
InChIKeyRKSMJFAUAGHQTO-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)piperazine
CID 3150600
4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
1-[1-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 70281446
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
1-[2-[3-(Trifluoromethyl)cyclohex-2-en-1-yl]ethyl]piperazine
CID 129042810
1-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 141206326
1-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)-2H-pyridine
CID 141738648
1-[(4,4-Difluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 141752811
N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
CID 142459332
4-[7-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine
CID 142862526

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (CID 175814400) is 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is FC(F)(F)C1=CC=CC(CN2CCNCC2)C1.
What is the InChIKey of 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The InChIKey is RKSMJFAUAGHQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17/h1-3,10,16H,4-9H2.
What are the key properties of 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine has a molecular weight of 246.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 175814400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).