1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine

C22H29F3N2O2 — CID 143239351

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine
SMILESCC/C=C\C(=C/CCCN1CCN(c2cccc3c2OCCO3)CC1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O2/c1-2-3-7-18(22(23,24)25)8-4-5-11-26-12-14-27(15-13-26)19-9-6-10-20-21(19)29-17-16-28-20/h3,6-10H,2,4-5,11-17H2,1H3/b7-3-,18-8+
InChIKeyIXOUDFPKRQCFOY-CAGBHJBMSA-N
MW410.48 g/mol
LogP4.81
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine (PubChem CID 143239351) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine
PubChem CID143239351
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine
SMILESCC/C=C\C(=C/CCCN1CCN(c2cccc3c2OCCO3)CC1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O2/c1-2-3-7-18(22(23,24)25)8-4-5-11-26-12-14-27(15-13-26)19-9-6-10-20-21(19)29-17-16-28-20/h3,6-10H,2,4-5,11-17H2,1H3/b7-3-,18-8+
InChIKeyIXOUDFPKRQCFOY-CAGBHJBMSA-N
XLogP4.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
1-butyl-4-(2,3-dihydro-1-benzofuran-7-yl)piperazine
CID 173092297
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 70290042
6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol
CID 10322824
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
CID 22725270
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
CID 141075686
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(3H-inden-1-yl)ethyl]piperazine
CID 10451312

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine (CID 143239351) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine is CC/C=C\C(=C/CCCN1CCN(c2cccc3c2OCCO3)CC1)C(F)(F)F.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine?
The InChIKey is IXOUDFPKRQCFOY-CAGBHJBMSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-2-3-7-18(22(23,24)25)8-4-5-11-26-12-14-27(15-13-26)19-9-6-10-20-21(19)29-17-16-28-20/h3,6-10H,2,4-5,11-17H2,1H3/b7-3-,18-8+.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine has a molecular weight of 410.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine is sourced from PubChem (CID 143239351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).