1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine

C16H23Br2N — CID 114062528

IUPAC1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(c2ccc(CBr)cc2Br)CC1
InChIInChI=1S/C16H23Br2N/c1-16(2,3)13-6-8-19(9-7-13)15-5-4-12(11-17)10-14(15)18/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyGHMIWISWJGJPFG-UHFFFAOYSA-N
MW389.18 g/mol
LogP5.61
Rot. Bonds2

About 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine

1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine (PubChem CID 114062528) has the molecular formula C16H23Br2N and a molecular weight of 389.18 g/mol. Its IUPAC name is 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine.

Molecular Properties

Compound Name1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
PubChem CID114062528
Molecular FormulaC16H23Br2N
Molecular Weight389.18 g/mol
Exact Mass387.02
IUPAC Name1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(c2ccc(CBr)cc2Br)CC1
InChIInChI=1S/C16H23Br2N/c1-16(2,3)13-6-8-19(9-7-13)15-5-4-12(11-17)10-14(15)18/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyGHMIWISWJGJPFG-UHFFFAOYSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.18
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine?
The IUPAC name of 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine (CID 114062528) is 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine.
What is the SMILES notation for 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine?
The canonical SMILES for 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine is CC(C)(C)C1CCN(c2ccc(CBr)cc2Br)CC1.
What is the InChIKey of 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine?
The InChIKey is GHMIWISWJGJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2N/c1-16(2,3)13-6-8-19(9-7-13)15-5-4-12(11-17)10-14(15)18/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine?
1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine has a molecular weight of 389.18 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine is sourced from PubChem (CID 114062528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).