1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C20H22BrFN2 — CID 1069664

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESFc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H22BrFN2/c21-19-15-18(8-9-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+
InChIKeyIOPVNOLAKFISIL-QPJJXVBHSA-N
MW389.31 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 1069664) has the molecular formula C20H22BrFN2 and a molecular weight of 389.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID1069664
Molecular FormulaC20H22BrFN2
Molecular Weight389.31 g/mol
Exact Mass388.10
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESFc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H22BrFN2/c21-19-15-18(8-9-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+
InChIKeyIOPVNOLAKFISIL-QPJJXVBHSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(naphthalen-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377016
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 2838695

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 1069664) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Fc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is IOPVNOLAKFISIL-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H22BrFN2/c21-19-15-18(8-9-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 389.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 1069664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).