1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine

C12H19FN2 — CID 144750404

IUPAC1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C(C)\C(F)=C/C)N1CCNCC1
InChIInChI=1S/C12H19FN2/c1-4-11(13)10(3)12(5-2)15-8-6-14-7-9-15/h4-5,14H,2,6-9H2,1,3H3/b11-4+,12-10+
InChIKeyNDIZGQXJJREZGK-ADAYYPRKSA-N
MW210.30 g/mol
LogP2.22
Rot. Bonds3

About 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine

1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine (PubChem CID 144750404) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine
PubChem CID144750404
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C(C)\C(F)=C/C)N1CCNCC1
InChIInChI=1S/C12H19FN2/c1-4-11(13)10(3)12(5-2)15-8-6-14-7-9-15/h4-5,14H,2,6-9H2,1,3H3/b11-4+,12-10+
InChIKeyNDIZGQXJJREZGK-ADAYYPRKSA-N
XLogP2.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine?
The IUPAC name of 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine (CID 144750404) is 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine?
The canonical SMILES for 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine is C=C/C(=C(C)\C(F)=C/C)N1CCNCC1.
What is the InChIKey of 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine?
The InChIKey is NDIZGQXJJREZGK-ADAYYPRKSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-11(13)10(3)12(5-2)15-8-6-14-7-9-15/h4-5,14H,2,6-9H2,1,3H3/b11-4+,12-10+.
What are the key properties of 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine?
1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine has a molecular weight of 210.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine is sourced from PubChem (CID 144750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).