1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine

C12H19FN2 — CID 122521314

IUPAC1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine
SMILESC/C=C\C(F)=C/C=C/N1CCN(C)CC1
InChIInChI=1S/C12H19FN2/c1-3-5-12(13)6-4-7-15-10-8-14(2)9-11-15/h3-7H,8-11H2,1-2H3/b5-3-,7-4+,12-6+
InChIKeyPHCUXTSVPGJQQE-SCEFCVLBSA-N
MW210.30 g/mol
LogP2.18
Rot. Bonds3

About 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine

1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine (PubChem CID 122521314) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine
PubChem CID122521314
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine
SMILESC/C=C\C(F)=C/C=C/N1CCN(C)CC1
InChIInChI=1S/C12H19FN2/c1-3-5-12(13)6-4-7-15-10-8-14(2)9-11-15/h3-7H,8-11H2,1-2H3/b5-3-,7-4+,12-6+
InChIKeyPHCUXTSVPGJQQE-SCEFCVLBSA-N
XLogP2.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.18
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-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine?
The IUPAC name of 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine (CID 122521314) is 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine is C/C=C\C(F)=C/C=C/N1CCN(C)CC1.
What is the InChIKey of 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine?
The InChIKey is PHCUXTSVPGJQQE-SCEFCVLBSA-N. The full InChI is InChI=1S/C12H19FN2/c1-3-5-12(13)6-4-7-15-10-8-14(2)9-11-15/h3-7H,8-11H2,1-2H3/b5-3-,7-4+,12-6+.
What are the key properties of 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine?
1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine has a molecular weight of 210.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine is sourced from PubChem (CID 122521314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).