1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine

C14H22F2N2O2 — CID 144995647

IUPAC1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine
SMILESC=C(F)/C(=C(F)\C=C(/C)OCCOC)N1CCNCC1
InChIInChI=1S/C14H22F2N2O2/c1-11(20-9-8-19-3)10-13(16)14(12(2)15)18-6-4-17-5-7-18/h10,17H,2,4-9H2,1,3H3/b11-10+,14-13-
InChIKeyJGMKNTDBTKCLPG-SVEAWWMOSA-N
MW288.34 g/mol
LogP2.12
Rot. Bonds7

About 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine

1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine (PubChem CID 144995647) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine
PubChem CID144995647
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine
SMILESC=C(F)/C(=C(F)\C=C(/C)OCCOC)N1CCNCC1
InChIInChI=1S/C14H22F2N2O2/c1-11(20-9-8-19-3)10-13(16)14(12(2)15)18-6-4-17-5-7-18/h10,17H,2,4-9H2,1,3H3/b11-10+,14-13-
InChIKeyJGMKNTDBTKCLPG-SVEAWWMOSA-N
XLogP2.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine
CID 90729357
1-(5-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 91072400

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine?
The IUPAC name of 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine (CID 144995647) is 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine?
The canonical SMILES for 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine is C=C(F)/C(=C(F)\C=C(/C)OCCOC)N1CCNCC1.
What is the InChIKey of 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine?
The InChIKey is JGMKNTDBTKCLPG-SVEAWWMOSA-N. The full InChI is InChI=1S/C14H22F2N2O2/c1-11(20-9-8-19-3)10-13(16)14(12(2)15)18-6-4-17-5-7-18/h10,17H,2,4-9H2,1,3H3/b11-10+,14-13-.
What are the key properties of 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine?
1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine has a molecular weight of 288.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine is sourced from PubChem (CID 144995647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).