1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine

C18H20BrFN2 — CID 1376831

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C18H20BrFN2/c1-14-4-2-3-5-18(14)22-10-8-21(9-11-22)13-15-6-7-17(20)16(19)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyBFDLTIAGNFPDMX-UHFFFAOYSA-N
MW363.27 g/mol
LogP4.22
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine (PubChem CID 1376831) has the molecular formula C18H20BrFN2 and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
PubChem CID1376831
Molecular FormulaC18H20BrFN2
Molecular Weight363.27 g/mol
Exact Mass362.08
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C18H20BrFN2/c1-14-4-2-3-5-18(14)22-10-8-21(9-11-22)13-15-6-7-17(20)16(19)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyBFDLTIAGNFPDMX-UHFFFAOYSA-N
XLogP4.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine (CID 1376831) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine?
The InChIKey is BFDLTIAGNFPDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2/c1-14-4-2-3-5-18(14)22-10-8-21(9-11-22)13-15-6-7-17(20)16(19)12-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine has a molecular weight of 363.27 g/mol, XLogP of 4.22, 3 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-(2-methylphenyl)piperazine is sourced from PubChem (CID 1376831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).