1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine

C16H24BrFN2O — CID 171109357

IUPAC1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CCCOc2c(F)cccc2Br)CC1
InChIInChI=1S/C16H24BrFN2O/c1-13(2)20-10-8-19(9-11-20)7-4-12-21-16-14(17)5-3-6-15(16)18/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyUAFNGXQRVBHSQX-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine

1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine (PubChem CID 171109357) has the molecular formula C16H24BrFN2O and a molecular weight of 359.28 g/mol. Its IUPAC name is 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine
PubChem CID171109357
Molecular FormulaC16H24BrFN2O
Molecular Weight359.28 g/mol
Exact Mass358.11
IUPAC Name1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CCCOc2c(F)cccc2Br)CC1
InChIInChI=1S/C16H24BrFN2O/c1-13(2)20-10-8-19(9-11-20)7-4-12-21-16-14(17)5-3-6-15(16)18/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyUAFNGXQRVBHSQX-UHFFFAOYSA-N
XLogP3.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine (CID 171109357) is 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(CCCOc2c(F)cccc2Br)CC1.
What is the InChIKey of 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine?
The InChIKey is UAFNGXQRVBHSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2O/c1-13(2)20-10-8-19(9-11-20)7-4-12-21-16-14(17)5-3-6-15(16)18/h3,5-6,13H,4,7-12H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine?
1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine has a molecular weight of 359.28 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171109357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).