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

C12H17F3N2 — CID 143524161

IUPAC3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
SMILESCC1CN(C2=C(C(F)(F)F)CCC=C2)CCN1
InChIInChI=1S/C12H17F3N2/c1-9-8-17(7-6-16-9)11-5-3-2-4-10(11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyKCKGSTHLZKFZTB-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.45
Rot. Bonds1

About 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine

3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine (PubChem CID 143524161) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
PubChem CID143524161
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
SMILESCC1CN(C2=C(C(F)(F)F)CCC=C2)CCN1
InChIInChI=1S/C12H17F3N2/c1-9-8-17(7-6-16-9)11-5-3-2-4-10(11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyKCKGSTHLZKFZTB-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperidin-4-amine
CID 70325320
1-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90224007
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
4-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-5-fluorocyclohexa-2,4-dien-1-amine
CID 123637709

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine (CID 143524161) is 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine is CC1CN(C2=C(C(F)(F)F)CCC=C2)CCN1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The InChIKey is KCKGSTHLZKFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-9-8-17(7-6-16-9)11-5-3-2-4-10(11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine has a molecular weight of 246.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine is sourced from PubChem (CID 143524161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).