1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride

C22H26BrCl2FN2O — CID 88633293

IUPAC1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride
SMILESC#CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H24BrFN2O.2ClH/c1-2-11-25-12-14-26(15-13-25)16-17-27-22(18-3-7-20(23)8-4-18)19-5-9-21(24)10-6-19;;/h1,3-10,22H,11-17H2;2*1H
InChIKeyDHZITQYALWIXNW-UHFFFAOYSA-N
MW504.27 g/mol
LogP4.79
Rot. Bonds7

About 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride

1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride (PubChem CID 88633293) has the molecular formula C22H26BrCl2FN2O and a molecular weight of 504.27 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride
PubChem CID88633293
Molecular FormulaC22H26BrCl2FN2O
Molecular Weight504.27 g/mol
Exact Mass502.06
IUPAC Name1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride
SMILESC#CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H24BrFN2O.2ClH/c1-2-11-25-12-14-26(15-13-25)16-17-27-22(18-3-7-20(23)8-4-18)19-5-9-21(24)10-6-19;;/h1,3-10,22H,11-17H2;2*1H
InChIKeyDHZITQYALWIXNW-UHFFFAOYSA-N
XLogP4.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride?
The IUPAC name of 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride (CID 88633293) is 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride?
The canonical SMILES for 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride is C#CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(Br)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride?
The InChIKey is DHZITQYALWIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O.2ClH/c1-2-11-25-12-14-26(15-13-25)16-17-27-22(18-3-7-20(23)8-4-18)19-5-9-21(24)10-6-19;;/h1,3-10,22H,11-17H2;2*1H.
What are the key properties of 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride?
1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride has a molecular weight of 504.27 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]-4-prop-2-ynylpiperazine;dihydrochloride is sourced from PubChem (CID 88633293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).