1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine

C17H18BrFN2 — CID 104781762

IUPAC1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(c2ccc(F)c(Br)c2)CCN1
InChIInChI=1S/C17H18BrFN2/c1-17(13-5-3-2-4-6-13)12-21(10-9-20-17)14-7-8-16(19)15(18)11-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyPVUYXPUTOBEHFW-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.91
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine

1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine (PubChem CID 104781762) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine
PubChem CID104781762
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(c2ccc(F)c(Br)c2)CCN1
InChIInChI=1S/C17H18BrFN2/c1-17(13-5-3-2-4-6-13)12-21(10-9-20-17)14-7-8-16(19)15(18)11-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyPVUYXPUTOBEHFW-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine (CID 104781762) is 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine is CC1(c2ccccc2)CN(c2ccc(F)c(Br)c2)CCN1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine?
The InChIKey is PVUYXPUTOBEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c1-17(13-5-3-2-4-6-13)12-21(10-9-20-17)14-7-8-16(19)15(18)11-14/h2-8,11,20H,9-10,12H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine?
1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine has a molecular weight of 349.25 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-methyl-3-phenylpiperazine is sourced from PubChem (CID 104781762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).