1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone

C12H16F2N2O — CID 173071024

IUPAC1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCN(C2=CCCC=C2)CC1
InChIInChI=1S/C12H16F2N2O/c13-11(14)12(17)16-8-6-15(7-9-16)10-4-2-1-3-5-10/h2,4-5,11H,1,3,6-9H2
InChIKeyBEJBRBUKHJMJLQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.63
Rot. Bonds2

About 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone

1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone (PubChem CID 173071024) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone
PubChem CID173071024
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCN(C2=CCCC=C2)CC1
InChIInChI=1S/C12H16F2N2O/c13-11(14)12(17)16-8-6-15(7-9-16)10-4-2-1-3-5-10/h2,4-5,11H,1,3,6-9H2
InChIKeyBEJBRBUKHJMJLQ-UHFFFAOYSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone (CID 173071024) is 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone is O=C(C(F)F)N1CCN(C2=CCCC=C2)CC1.
What is the InChIKey of 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone?
The InChIKey is BEJBRBUKHJMJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-11(14)12(17)16-8-6-15(7-9-16)10-4-2-1-3-5-10/h2,4-5,11H,1,3,6-9H2.
What are the key properties of 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone?
1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone has a molecular weight of 242.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 173071024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).