1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine

C20H27FN2 — CID 130350914

IUPAC1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
SMILESC=C(/C=C\C(F)=C/C)N1CCN(CC2=CC=C(C)CC=C2)CC1
InChIInChI=1S/C20H27FN2/c1-4-20(21)11-9-18(3)23-14-12-22(13-15-23)16-19-7-5-6-17(2)8-10-19/h4-5,7-11H,3,6,12-16H2,1-2H3/b11-9-,20-4+
InChIKeyKWNAFXCIMXMSDL-JZCDGIHTSA-N
MW314.45 g/mol
LogP4.38
Rot. Bonds5

About 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine

1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine (PubChem CID 130350914) has the molecular formula C20H27FN2 and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
PubChem CID130350914
Molecular FormulaC20H27FN2
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
SMILESC=C(/C=C\C(F)=C/C)N1CCN(CC2=CC=C(C)CC=C2)CC1
InChIInChI=1S/C20H27FN2/c1-4-20(21)11-9-18(3)23-14-12-22(13-15-23)16-19-7-5-6-17(2)8-10-19/h4-5,7-11H,3,6,12-16H2,1-2H3/b11-9-,20-4+
InChIKeyKWNAFXCIMXMSDL-JZCDGIHTSA-N
XLogP4.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine?
The IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine (CID 130350914) is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine is C=C(/C=C\C(F)=C/C)N1CCN(CC2=CC=C(C)CC=C2)CC1.
What is the InChIKey of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine?
The InChIKey is KWNAFXCIMXMSDL-JZCDGIHTSA-N. The full InChI is InChI=1S/C20H27FN2/c1-4-20(21)11-9-18(3)23-14-12-22(13-15-23)16-19-7-5-6-17(2)8-10-19/h4-5,7-11H,3,6,12-16H2,1-2H3/b11-9-,20-4+.
What are the key properties of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine?
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine has a molecular weight of 314.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine is sourced from PubChem (CID 130350914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).