1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine

C21H24BrFN2O — CID 67555472

IUPAC1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1
InChIInChI=1S/C21H24BrFN2O/c22-17-3-6-19-16(13-17)7-12-26-21(19)14-20(25-10-8-24-9-11-25)15-1-4-18(23)5-2-15/h1-6,13,20-21,24H,7-12,14H2
InChIKeyKHYXMLDDPRHVKI-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine

1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine (PubChem CID 67555472) has the molecular formula C21H24BrFN2O and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
PubChem CID67555472
Molecular FormulaC21H24BrFN2O
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1
InChIInChI=1S/C21H24BrFN2O/c22-17-3-6-19-16(13-17)7-12-26-21(19)14-20(25-10-8-24-9-11-25)15-1-4-18(23)5-2-15/h1-6,13,20-21,24H,7-12,14H2
InChIKeyKHYXMLDDPRHVKI-UHFFFAOYSA-N
XLogP4.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine (CID 67555472) is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine is Fc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1.
What is the InChIKey of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The InChIKey is KHYXMLDDPRHVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O/c22-17-3-6-19-16(13-17)7-12-26-21(19)14-20(25-10-8-24-9-11-25)15-1-4-18(23)5-2-15/h1-6,13,20-21,24H,7-12,14H2.
What are the key properties of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine has a molecular weight of 419.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine is sourced from PubChem (CID 67555472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).