1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine

C13H21FN2O — CID 176700608

IUPAC1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine
SMILESC=C(F)/C=C(/OCCN1CCNCC1)C(=C)C
InChIInChI=1S/C13H21FN2O/c1-11(2)13(10-12(3)14)17-9-8-16-6-4-15-5-7-16/h10,15H,1,3-9H2,2H3/b13-10+
InChIKeyCMJIRMLNTWHEIF-JLHYYAGUSA-N
MW240.32 g/mol
LogP1.85
Rot. Bonds6

About 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine

1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine (PubChem CID 176700608) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine.

Molecular Properties

Compound Name1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine
PubChem CID176700608
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine
SMILESC=C(F)/C=C(/OCCN1CCNCC1)C(=C)C
InChIInChI=1S/C13H21FN2O/c1-11(2)13(10-12(3)14)17-9-8-16-6-4-15-5-7-16/h10,15H,1,3-9H2,2H3/b13-10+
InChIKeyCMJIRMLNTWHEIF-JLHYYAGUSA-N
XLogP1.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2Z,4Z,6Z)-6-ethyl-2-fluoroocta-2,4,6-trien-3-yl]oxyethyl]-4-methylpiperazine
CID 142259030
1-[3-(2-Fluoroethoxy)-4-methylcyclohepta-2,4,6-trien-1-yl]piperazine
CID 143061932
1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine
CID 176701022
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine
CID 176701266
1-(2-Octa-4,6-dien-3-yloxyethyl)piperazine
CID 123147935
ethane;methane;1-[1-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxybuta-2,3-dien-2-yl]piperazine
CID 144345949
1-[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxybuta-2,3-dien-2-yl]piperazine
CID 144345962
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazine
CID 164736842
1-[2-(3,4-Dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]piperazine
CID 166648975
1-[2-[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazine
CID 167001262
1-[2-[(3Z,5Z)-2,3-dimethylocta-3,5-dien-4-yl]oxyethyl]piperazine
CID 171827551
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen
CID 176701265

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine?
The IUPAC name of 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine (CID 176700608) is 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine.
What is the SMILES notation for 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine?
The canonical SMILES for 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine is C=C(F)/C=C(/OCCN1CCNCC1)C(=C)C.
What is the InChIKey of 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine?
The InChIKey is CMJIRMLNTWHEIF-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-11(2)13(10-12(3)14)17-9-8-16-6-4-15-5-7-16/h10,15H,1,3-9H2,2H3/b13-10+.
What are the key properties of 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine?
1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine has a molecular weight of 240.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine is sourced from PubChem (CID 176700608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).