1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone

C14H18F2N2O — CID 118656598

IUPAC1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
SMILESC=CC1C=C(F)C(N2CCN(C(C)=O)CC2)=C(F)C1
InChIInChI=1S/C14H18F2N2O/c1-3-11-8-12(15)14(13(16)9-11)18-6-4-17(5-7-18)10(2)19/h3,8,11H,1,4-7,9H2,2H3
InChIKeyQTMKLTHSMKYVJY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.39
Rot. Bonds2

About 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone

1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone (PubChem CID 118656598) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
PubChem CID118656598
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
SMILESC=CC1C=C(F)C(N2CCN(C(C)=O)CC2)=C(F)C1
InChIInChI=1S/C14H18F2N2O/c1-3-11-8-12(15)14(13(16)9-11)18-6-4-17(5-7-18)10(2)19/h3,8,11H,1,4-7,9H2,2H3
InChIKeyQTMKLTHSMKYVJY-UHFFFAOYSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2-Fluorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 59744090
(2-Fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 71051127
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone
CID 173071024
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)ethanone
CID 22485371
1-(4-Hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
CID 123869836
1-Cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one
CID 143486728
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)propan-1-one
CID 145098810
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)ethanone;ethane
CID 154649738
1-[4-[(4-Methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethanone
CID 163486539
N-[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-N-methylacetamide
CID 163935772
1-[4-[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]piperazin-1-yl]ethanone
CID 169914421
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 173070939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone (CID 118656598) is 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone is C=CC1C=C(F)C(N2CCN(C(C)=O)CC2)=C(F)C1.
What is the InChIKey of 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is QTMKLTHSMKYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-3-11-8-12(15)14(13(16)9-11)18-6-4-17(5-7-18)10(2)19/h3,8,11H,1,4-7,9H2,2H3.
What are the key properties of 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 268.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenyl-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118656598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).