1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine

C15H22BrFN2 — CID 62772303

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H22BrFN2/c1-3-12(2)19-8-6-18(7-9-19)11-13-4-5-15(17)14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyMONBXSFIZMXHCO-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine (PubChem CID 62772303) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
PubChem CID62772303
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H22BrFN2/c1-3-12(2)19-8-6-18(7-9-19)11-13-4-5-15(17)14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyMONBXSFIZMXHCO-UHFFFAOYSA-N
XLogP3.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 63339610
1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine
CID 2878740
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
[4-[(4-butan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 62772849
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
CID 62774197
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine (CID 62772303) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine is CCC(C)N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine?
The InChIKey is MONBXSFIZMXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-3-12(2)19-8-6-18(7-9-19)11-13-4-5-15(17)14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine has a molecular weight of 329.26 g/mol, XLogP of 3.50, 4 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-butan-2-ylpiperazine is sourced from PubChem (CID 62772303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).