1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine

C16H28F2N2 — CID 123900297

IUPAC1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
SMILESCCC=CC(CN1CCN(CC)CC1)=C(C)C(C)(F)F
InChIInChI=1S/C16H28F2N2/c1-5-7-8-15(14(3)16(4,17)18)13-20-11-9-19(6-2)10-12-20/h7-8H,5-6,9-13H2,1-4H3
InChIKeyHLWQMCTXVYVHMY-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine

1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine (PubChem CID 123900297) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
PubChem CID123900297
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
SMILESCCC=CC(CN1CCN(CC)CC1)=C(C)C(C)(F)F
InChIInChI=1S/C16H28F2N2/c1-5-7-8-15(14(3)16(4,17)18)13-20-11-9-19(6-2)10-12-20/h7-8H,5-6,9-13H2,1-4H3
InChIKeyHLWQMCTXVYVHMY-UHFFFAOYSA-N
XLogP3.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
1-[2-Ethylidene-3-(trifluoromethyl)pent-3-enyl]-4-methylpiperazine
CID 123401847
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
1-Ethyl-4-[2-(2,2,2-trifluoroethyl)but-2-enyl]piperazine
CID 123724920
1-Ethyl-4-[2-methyl-3-(trifluoromethyl)penta-2,4-dienyl]piperazine
CID 123728932
1-[2-Ethenyl-3-(trifluoromethyl)penta-2,4-dienyl]-4-ethylpiperazine
CID 123762068
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
CID 123958710
1-Ethyl-4-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 123987426
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dienyl]piperazine
CID 124021711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine?
The IUPAC name of 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine (CID 123900297) is 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine?
The canonical SMILES for 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine is CCC=CC(CN1CCN(CC)CC1)=C(C)C(C)(F)F.
What is the InChIKey of 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine?
The InChIKey is HLWQMCTXVYVHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-5-7-8-15(14(3)16(4,17)18)13-20-11-9-19(6-2)10-12-20/h7-8H,5-6,9-13H2,1-4H3.
What are the key properties of 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine?
1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine has a molecular weight of 286.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine is sourced from PubChem (CID 123900297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).