1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine

C15H21BrFNO2 — CID 71863176

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine
SMILESCOCCOC1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H21BrFNO2/c1-19-8-9-20-13-4-6-18(7-5-13)11-12-2-3-14(16)15(17)10-12/h2-3,10,13H,4-9,11H2,1H3
InChIKeyKZBBBPFPTPNEHY-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.22
Rot. Bonds6

About 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine

1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine (PubChem CID 71863176) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine
PubChem CID71863176
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine
SMILESCOCCOC1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H21BrFNO2/c1-19-8-9-20-13-4-6-18(7-5-13)11-12-2-3-14(16)15(17)10-12/h2-3,10,13H,4-9,11H2,1H3
InChIKeyKZBBBPFPTPNEHY-UHFFFAOYSA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.22
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-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine (CID 71863176) is 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine is COCCOC1CCN(Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine?
The InChIKey is KZBBBPFPTPNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-19-8-9-20-13-4-6-18(7-5-13)11-12-2-3-14(16)15(17)10-12/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine?
1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine has a molecular weight of 346.24 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine is sourced from PubChem (CID 71863176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).