1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine

C12H17F3N2 — CID 142128670

IUPAC1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine
SMILESC=C/C(=C\C(=C)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-4-11(12(13,14)15)9-10(2)17-7-5-16(3)6-8-17/h4,9H,1-2,5-8H2,3H3/b11-9+
InChIKeyUTXLQTQXPMEJCW-PKNBQFBNSA-N
MW246.28 g/mol
LogP2.42
Rot. Bonds3

About 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine

1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine (PubChem CID 142128670) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine
PubChem CID142128670
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine
SMILESC=C/C(=C\C(=C)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-4-11(12(13,14)15)9-10(2)17-7-5-16(3)6-8-17/h4,9H,1-2,5-8H2,3H3/b11-9+
InChIKeyUTXLQTQXPMEJCW-PKNBQFBNSA-N
XLogP2.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.42
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-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
1-Methyl-4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
CID 123544546
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Ethyl-4-[2-methyl-3-(trifluoromethyl)penta-2,4-dienyl]piperazine
CID 123728932
1-[2-Ethenyl-3-(trifluoromethyl)penta-2,4-dienyl]-4-ethylpiperazine
CID 123762068
N-ethyl-N,N'-dimethyl-N'-[5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 123968478
2-methyl-1-propan-2-yl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperazine
CID 129260193
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
1-[(3Z)-3-(2,3-dihydropyrrol-1-yl)-4-methylhexa-1,3-dien-2-yl]-4-(2,2,2-trifluoroethyl)piperazine
CID 134340833
1-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-propylpiperazine
CID 142099569

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine?
The IUPAC name of 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine (CID 142128670) is 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine is C=C/C(=C\C(=C)N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine?
The InChIKey is UTXLQTQXPMEJCW-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-4-11(12(13,14)15)9-10(2)17-7-5-16(3)6-8-17/h4,9H,1-2,5-8H2,3H3/b11-9+.
What are the key properties of 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine?
1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine has a molecular weight of 246.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]piperazine is sourced from PubChem (CID 142128670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).