1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine

C12H19FN2 — CID 156792123

IUPAC1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine
SMILESC=C/C(=C\C=C(/F)N1CCNCC1)CC
InChIInChI=1S/C12H19FN2/c1-3-11(4-2)5-6-12(13)15-9-7-14-8-10-15/h3,5-6,14H,1,4,7-10H2,2H3/b11-5+,12-6+
InChIKeyNCJGWXYVYBBLJR-YDWXAUTNSA-N
MW210.30 g/mol
LogP2.22
Rot. Bonds4

About 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine

1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine (PubChem CID 156792123) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine.

Molecular Properties

Compound Name1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine
PubChem CID156792123
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine
SMILESC=C/C(=C\C=C(/F)N1CCNCC1)CC
InChIInChI=1S/C12H19FN2/c1-3-11(4-2)5-6-12(13)15-9-7-14-8-10-15/h3,5-6,14H,1,4,7-10H2,2H3/b11-5+,12-6+
InChIKeyNCJGWXYVYBBLJR-YDWXAUTNSA-N
XLogP2.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine?
The IUPAC name of 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine (CID 156792123) is 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine.
What is the SMILES notation for 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine?
The canonical SMILES for 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine is C=C/C(=C\C=C(/F)N1CCNCC1)CC.
What is the InChIKey of 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine?
The InChIKey is NCJGWXYVYBBLJR-YDWXAUTNSA-N. The full InChI is InChI=1S/C12H19FN2/c1-3-11(4-2)5-6-12(13)15-9-7-14-8-10-15/h3,5-6,14H,1,4,7-10H2,2H3/b11-5+,12-6+.
What are the key properties of 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine?
1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine has a molecular weight of 210.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3Z)-4-ethyl-1-fluorohexa-1,3,5-trienyl]piperazine is sourced from PubChem (CID 156792123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).