1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine

C11H16BrFN2 — CID 90078689

IUPAC1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(F)CC(Br)=C2)CC1
InChIInChI=1S/C11H16BrFN2/c1-14-2-4-15(5-3-14)11-7-9(12)6-10(13)8-11/h7-8,10H,2-6H2,1H3
InChIKeyCHBCOVMGZKNNPK-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.14
Rot. Bonds1

About 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine

1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine (PubChem CID 90078689) has the molecular formula C11H16BrFN2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine
PubChem CID90078689
Molecular FormulaC11H16BrFN2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(F)CC(Br)=C2)CC1
InChIInChI=1S/C11H16BrFN2/c1-14-2-4-15(5-3-14)11-7-9(12)6-10(13)8-11/h7-8,10H,2-6H2,1H3
InChIKeyCHBCOVMGZKNNPK-UHFFFAOYSA-N
XLogP2.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine?
The IUPAC name of 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine (CID 90078689) is 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine?
The canonical SMILES for 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine is CN1CCN(C2=CC(F)CC(Br)=C2)CC1.
What is the InChIKey of 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine?
The InChIKey is CHBCOVMGZKNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-14-2-4-15(5-3-14)11-7-9(12)6-10(13)8-11/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine?
1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine has a molecular weight of 275.17 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperazine is sourced from PubChem (CID 90078689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).