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

C17H26BrFN2 — CID 64841983

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine
SMILESCCC1CN(Cc2ccc(F)c(Br)c2)C(CC)(CC)CN1
InChIInChI=1S/C17H26BrFN2/c1-4-14-11-21(17(5-2,6-3)12-20-14)10-13-7-8-16(19)15(18)9-13/h7-9,14,20H,4-6,10-12H2,1-3H3
InChIKeyXUZCYBGFXJNISK-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.33
Rot. Bonds5

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

1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine (PubChem CID 64841983) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine
PubChem CID64841983
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine
SMILESCCC1CN(Cc2ccc(F)c(Br)c2)C(CC)(CC)CN1
InChIInChI=1S/C17H26BrFN2/c1-4-14-11-21(17(5-2,6-3)12-20-14)10-13-7-8-16(19)15(18)9-13/h7-9,14,20H,4-6,10-12H2,1-3H3
InChIKeyXUZCYBGFXJNISK-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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]-2,2,5-triethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine (CID 64841983) is 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine is CCC1CN(Cc2ccc(F)c(Br)c2)C(CC)(CC)CN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine?
The InChIKey is XUZCYBGFXJNISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-4-14-11-21(17(5-2,6-3)12-20-14)10-13-7-8-16(19)15(18)9-13/h7-9,14,20H,4-6,10-12H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine has a molecular weight of 357.31 g/mol, XLogP of 4.33, 5 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]-2,2,5-triethylpiperazine is sourced from PubChem (CID 64841983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).