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

C17H26BrFN2 — CID 64862571

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine
SMILESCCC1(CC)CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-17(6-2)12-21(16(3,4)11-20-17)10-13-7-8-15(19)14(18)9-13/h7-9,20H,5-6,10-12H2,1-4H3
InChIKeyYBGRKIZSLGVFJG-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.33
Rot. Bonds4

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

1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine (PubChem CID 64862571) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine
PubChem CID64862571
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine
SMILESCCC1(CC)CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-17(6-2)12-21(16(3,4)11-20-17)10-13-7-8-15(19)14(18)9-13/h7-9,20H,5-6,10-12H2,1-4H3
InChIKeyYBGRKIZSLGVFJG-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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)methyl]-5,5-diethyl-2,2-dimethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine (CID 64862571) is 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine is CCC1(CC)CN(Cc2ccc(F)c(Br)c2)C(C)(C)CN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine?
The InChIKey is YBGRKIZSLGVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-5-17(6-2)12-21(16(3,4)11-20-17)10-13-7-8-15(19)14(18)9-13/h7-9,20H,5-6,10-12H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine has a molecular weight of 357.31 g/mol, XLogP of 4.33, 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]-5,5-diethyl-2,2-dimethylpiperazine is sourced from PubChem (CID 64862571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).