1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine

C11H17F3N2O — CID 90729357

IUPAC1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine
SMILESCC=C(F)C(=C(C)OC(F)F)N1CCNCC1
InChIInChI=1S/C11H17F3N2O/c1-3-9(12)10(8(2)17-11(13)14)16-6-4-15-5-7-16/h3,11,15H,4-7H2,1-2H3
InChIKeyWGASXGCKEBMIPR-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine

1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine (PubChem CID 90729357) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine
PubChem CID90729357
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine
SMILESCC=C(F)C(=C(C)OC(F)F)N1CCNCC1
InChIInChI=1S/C11H17F3N2O/c1-3-9(12)10(8(2)17-11(13)14)16-6-4-15-5-7-16/h3,11,15H,4-7H2,1-2H3
InChIKeyWGASXGCKEBMIPR-UHFFFAOYSA-N
XLogP2.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.24
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-[(3Z,5E)-2,4-difluoro-6-(2-methoxyethoxy)hepta-1,3,5-trien-3-yl]piperazine
CID 144995647
1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine
CID 155274268
1-(5-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 91072400
1-[(2Z,4Z)-2-methoxyhepta-2,4-dien-6-yn-3-yl]piperazine
CID 141791660
1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazine
CID 142202937
(2E,4E)-2-methoxy-5-piperazin-1-ylhexa-2,4-dien-1-amine
CID 142202965

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine (CID 90729357) is 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine is CC=C(F)C(=C(C)OC(F)F)N1CCNCC1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine?
The InChIKey is WGASXGCKEBMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-3-9(12)10(8(2)17-11(13)14)16-6-4-15-5-7-16/h3,11,15H,4-7H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine?
1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine has a molecular weight of 250.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine is sourced from PubChem (CID 90729357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).