3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline

C21H19BrF3N3 — CID 54757048

IUPAC3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(Br)c2cc(N3CCN(Cc4ccccc4)CC3)cnc2c1
InChIInChI=1S/C21H19BrF3N3/c22-19-10-16(21(23,24)25)11-20-18(19)12-17(13-26-20)28-8-6-27(7-9-28)14-15-4-2-1-3-5-15/h1-5,10-13H,6-9,14H2
InChIKeyXHIQBZWADAEBEP-UHFFFAOYSA-N
MW450.30 g/mol
LogP5.34
Rot. Bonds3

About 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline

3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline (PubChem CID 54757048) has the molecular formula C21H19BrF3N3 and a molecular weight of 450.30 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline
PubChem CID54757048
Molecular FormulaC21H19BrF3N3
Molecular Weight450.30 g/mol
Exact Mass449.07
IUPAC Name3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(Br)c2cc(N3CCN(Cc4ccccc4)CC3)cnc2c1
InChIInChI=1S/C21H19BrF3N3/c22-19-10-16(21(23,24)25)11-20-18(19)12-17(13-26-20)28-8-6-27(7-9-28)14-15-4-2-1-3-5-15/h1-5,10-13H,6-9,14H2
InChIKeyXHIQBZWADAEBEP-UHFFFAOYSA-N
XLogP5.34
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.30
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline (CID 54757048) is 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline is FC(F)(F)c1cc(Br)c2cc(N3CCN(Cc4ccccc4)CC3)cnc2c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline?
The InChIKey is XHIQBZWADAEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3/c22-19-10-16(21(23,24)25)11-20-18(19)12-17(13-26-20)28-8-6-27(7-9-28)14-15-4-2-1-3-5-15/h1-5,10-13H,6-9,14H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline?
3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline has a molecular weight of 450.30 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-5-bromo-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 54757048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).