1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine

C21H30F2N2 — CID 166907265

IUPAC1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine
SMILESC/C=C\CC1=CC=C(C2CCC2CCN2CCNCC2)CC(F)=C1F
InChIInChI=1S/C21H30F2N2/c1-2-3-4-17-5-6-18(15-20(22)21(17)23)19-8-7-16(19)9-12-25-13-10-24-11-14-25/h2-3,5-6,16,19,24H,4,7-15H2,1H3/b3-2-
InChIKeyQOIJKJCQBRVGQV-IHWYPQMZSA-N
MW348.48 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine

1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine (PubChem CID 166907265) has the molecular formula C21H30F2N2 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine
PubChem CID166907265
Molecular FormulaC21H30F2N2
Molecular Weight348.48 g/mol
Exact Mass348.24
IUPAC Name1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine
SMILESC/C=C\CC1=CC=C(C2CCC2CCN2CCNCC2)CC(F)=C1F
InChIInChI=1S/C21H30F2N2/c1-2-3-4-17-5-6-18(15-20(22)21(17)23)19-8-7-16(19)9-12-25-13-10-24-11-14-25/h2-3,5-6,16,19,24H,4,7-15H2,1H3/b3-2-
InChIKeyQOIJKJCQBRVGQV-IHWYPQMZSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methylcyclohept-4-en-1-yl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 123207174
1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine
CID 143036842
5-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-methylpiperidin-3-amine
CID 144302243
1-[(2E,4E)-1-cyclobutyl-2-ethenyl-5-fluorohexa-2,4-dienyl]piperazine
CID 166731681
(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine
CID 176947611
5-[(3E,5Z)-3,7-difluorohepta-3,5-dienyl]-N,1-dimethylpiperidin-3-amine
CID 144302365
1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
CID 164861830
1-[2-cyclohexyl-2-(7-ethyl-1H-heptalen-3-yl)ethyl]piperazine
CID 143036769
ethane;2-[4-[(Z,3E)-3-ethylidenehex-4-en-2-yl]piperidin-1-yl]ethanamine
CID 144285065
1-[(6-Butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine
CID 146476863
ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
CID 164861829
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 61239677

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine?
The IUPAC name of 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine (CID 166907265) is 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine is C/C=C\CC1=CC=C(C2CCC2CCN2CCNCC2)CC(F)=C1F.
What is the InChIKey of 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine?
The InChIKey is QOIJKJCQBRVGQV-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H30F2N2/c1-2-3-4-17-5-6-18(15-20(22)21(17)23)19-8-7-16(19)9-12-25-13-10-24-11-14-25/h2-3,5-6,16,19,24H,4,7-15H2,1H3/b3-2-.
What are the key properties of 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine?
1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine has a molecular weight of 348.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(Z)-but-2-enyl]-5,6-difluorocyclohepta-1,3,5-trien-1-yl]cyclobutyl]ethyl]piperazine is sourced from PubChem (CID 166907265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).