1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine

C20H27F3N2 — CID 126748900

IUPAC1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
SMILESC=C/C=C(\C=C(/CN1CCN(C)CC1)C1=CC=C(C)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N2/c1-4-5-19(20(21,22)23)14-18(17-8-6-16(2)7-9-17)15-25-12-10-24(3)11-13-25/h4-6,8,14H,1,7,9-13,15H2,2-3H3/b18-14+,19-5+
InChIKeyQMBMYWDQZMKROA-WUWFYSNQSA-N
MW352.44 g/mol
LogP4.50
Rot. Bonds5

About 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine

1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine (PubChem CID 126748900) has the molecular formula C20H27F3N2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
PubChem CID126748900
Molecular FormulaC20H27F3N2
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
SMILESC=C/C=C(\C=C(/CN1CCN(C)CC1)C1=CC=C(C)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N2/c1-4-5-19(20(21,22)23)14-18(17-8-6-16(2)7-9-17)15-25-12-10-24(3)11-13-25/h4-6,8,14H,1,7,9-13,15H2,2-3H3/b18-14+,19-5+
InChIKeyQMBMYWDQZMKROA-WUWFYSNQSA-N
XLogP4.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
CID 123342972
1-[2-Ethylidene-3-(trifluoromethyl)pent-3-enyl]-4-methylpiperazine
CID 123401847
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
1-[2-(3,3-Difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
CID 123900297
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
CID 123958710
1-Ethyl-4-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 123987426
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dienyl]piperazine
CID 124021711
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
CID 138518701
1-[[4,4-Dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
CID 139554288

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine?
The IUPAC name of 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine (CID 126748900) is 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine?
The canonical SMILES for 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine is C=C/C=C(\C=C(/CN1CCN(C)CC1)C1=CC=C(C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine?
The InChIKey is QMBMYWDQZMKROA-WUWFYSNQSA-N. The full InChI is InChI=1S/C20H27F3N2/c1-4-5-19(20(21,22)23)14-18(17-8-6-16(2)7-9-17)15-25-12-10-24(3)11-13-25/h4-6,8,14H,1,7,9-13,15H2,2-3H3/b18-14+,19-5+.
What are the key properties of 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine?
1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine has a molecular weight of 352.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine is sourced from PubChem (CID 126748900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).