1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine

C17H26BrFN2 — CID 64847290

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-15(19)14(18)8-13/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyJUBZBSHSJOAIOT-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.19
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine

1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine (PubChem CID 64847290) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
PubChem CID64847290
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-15(19)14(18)8-13/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyJUBZBSHSJOAIOT-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
CID 64847870
5-butan-2-yl-1-[(2,4-difluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64847869
5-butan-2-yl-1-[(2-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64848062
5-butan-2-yl-2,2-dimethyl-1-(pyridin-4-ylmethyl)piperazine
CID 64848063
5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 114349591
5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64847095
5-butan-2-yl-1-(2,2-difluoroethyl)-2,2-dimethylpiperazine
CID 64849409
1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine
CID 64862571
1-[(3,4-difluorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 82923713
1-[(3,4-dimethylphenyl)methyl]-2,2-dimethyl-5-propan-2-ylpiperazine
CID 64839645
1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine
CID 64841983
(5R)-1-benzyl-2,2-dimethyl-5-propan-2-ylpiperazine
CID 129371290

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine (CID 64847290) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine is CCC(C)C1CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The InChIKey is JUBZBSHSJOAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-15(19)14(18)8-13/h6-8,12,16,20H,5,9-11H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine has a molecular weight of 357.31 g/mol, XLogP of 4.19, 4 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)methyl]-5-butan-2-yl-2,2-dimethylpiperazine is sourced from PubChem (CID 64847290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).