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

C12H17F3N2 — CID 173103530

IUPAC1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine
SMILESCN1CCN(C2(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C12H17F3N2/c1-16-7-9-17(10-8-16)11(12(13,14)15)5-3-2-4-6-11/h3-6H,2,7-10H2,1H3
InChIKeyAPOMXJTXBNNFOD-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.05
Rot. Bonds1

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

1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine (PubChem CID 173103530) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine
PubChem CID173103530
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine
SMILESCN1CCN(C2(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C12H17F3N2/c1-16-7-9-17(10-8-16)11(12(13,14)15)5-3-2-4-6-11/h3-6H,2,7-10H2,1H3
InChIKeyAPOMXJTXBNNFOD-UHFFFAOYSA-N
XLogP2.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Ethyl-4-[2-(2,2,2-trifluoroethyl)but-2-enyl]piperazine
CID 123724920
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-methyl-4-[(Z)-7,7,7-trifluorohept-3-enyl]piperazine
CID 144085199
1-ethyl-4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]piperazine
CID 144192284
1-(1-Fluorocyclohexa-2,5-dien-1-yl)-4-methylpiperazine
CID 173103515
2-(Difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine
CID 144656778
4-Methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile
CID 150387319
1-Methyl-4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 154548736
1-But-3-enyl-2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine
CID 154751819
1-(Cyclohexa-2,5-dien-1-yl)-4-methylpiperazine
CID 45099705
1-tert-butyl-4-[(E)-4,4-dimethylpent-2-enyl]piperazine
CID 58993909

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine?
The IUPAC name of 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine (CID 173103530) is 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine?
The canonical SMILES for 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine is CN1CCN(C2(C(F)(F)F)C=CCC=C2)CC1.
What is the InChIKey of 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine?
The InChIKey is APOMXJTXBNNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-16-7-9-17(10-8-16)11(12(13,14)15)5-3-2-4-6-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine?
1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine has a molecular weight of 246.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperazine is sourced from PubChem (CID 173103530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).