1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine

C19H18BrFN2 — CID 102200453

IUPAC1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine
SMILESFc1ccc(C#CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H18BrFN2/c20-17-5-9-19(10-6-17)23-14-12-22(13-15-23)11-1-2-16-3-7-18(21)8-4-16/h3-10H,11-15H2
InChIKeyMCMOLGNGKCYECR-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.76
Rot. Bonds2

About 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine

1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine (PubChem CID 102200453) has the molecular formula C19H18BrFN2 and a molecular weight of 373.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine
PubChem CID102200453
Molecular FormulaC19H18BrFN2
Molecular Weight373.27 g/mol
Exact Mass372.06
IUPAC Name1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine
SMILESFc1ccc(C#CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H18BrFN2/c20-17-5-9-19(10-6-17)23-14-12-22(13-15-23)11-1-2-16-3-7-18(21)8-4-16/h3-10H,11-15H2
InChIKeyMCMOLGNGKCYECR-UHFFFAOYSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine (CID 102200453) is 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine is Fc1ccc(C#CCN2CCN(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine?
The InChIKey is MCMOLGNGKCYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2/c20-17-5-9-19(10-6-17)23-14-12-22(13-15-23)11-1-2-16-3-7-18(21)8-4-16/h3-10H,11-15H2.
What are the key properties of 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine?
1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine has a molecular weight of 373.27 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine is sourced from PubChem (CID 102200453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).