1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine

C13H21FN2O — CID 123659977

IUPAC1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine
SMILESFCCOCC1=CCC(N2CCNCC2)C=C1
InChIInChI=1S/C13H21FN2O/c14-5-10-17-11-12-1-3-13(4-2-12)16-8-6-15-7-9-16/h1-3,13,15H,4-11H2
InChIKeyIGLRIOIIHVHFOW-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.13
Rot. Bonds5

About 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine

1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine (PubChem CID 123659977) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine
PubChem CID123659977
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine
SMILESFCCOCC1=CCC(N2CCNCC2)C=C1
InChIInChI=1S/C13H21FN2O/c14-5-10-17-11-12-1-3-13(4-2-12)16-8-6-15-7-9-16/h1-3,13,15H,4-11H2
InChIKeyIGLRIOIIHVHFOW-UHFFFAOYSA-N
XLogP1.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(Trifluoromethoxy)cyclohexa-2,4-dien-1-yl]piperazine
CID 67274392
(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 71085155
1-(2,6-Difluoro-4-propan-2-yloxycyclohexa-2,4-dien-1-yl)piperazine
CID 139566334
1-[3-(2-Fluoroethoxy)-4-methylcyclohepta-2,4,6-trien-1-yl]piperazine
CID 143061932
1-[6-Fluoro-6-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]piperazine
CID 150594851
2-[(4-Methoxycyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperazine
CID 68355047
1-(1-Methoxycyclohexa-2,4-dien-1-yl)piperazine
CID 69797584
(3-Ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone
CID 88850353
1-[(1S)-1-(3H-isochromen-6-yl)ethyl]piperazine
CID 156309878
1-(1-Ethoxycyclohexa-2,4-dien-1-yl)piperazine
CID 177725421
(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylpiperazine
CID 103885727
(3R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylpiperazine
CID 103885948

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The IUPAC name of 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine (CID 123659977) is 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine.
What is the SMILES notation for 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The canonical SMILES for 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine is FCCOCC1=CCC(N2CCNCC2)C=C1.
What is the InChIKey of 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The InChIKey is IGLRIOIIHVHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c14-5-10-17-11-12-1-3-13(4-2-12)16-8-6-15-7-9-16/h1-3,13,15H,4-11H2.
What are the key properties of 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine?
1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine has a molecular weight of 240.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethoxymethyl)cyclohexa-2,4-dien-1-yl]piperazine is sourced from PubChem (CID 123659977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).