1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride

C28H32BrClF3NO2 — CID 23294387

IUPAC1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
SMILESBrCCOc1ccc(OCc2ccccc2)cc1.Cl.FC(F)(F)c1ccccc1CC1CCNCC1
InChIInChI=1S/C15H15BrO2.C13H16F3N.ClH/c16-10-11-17-14-6-8-15(9-7-14)18-12-13-4-2-1-3-5-13;14-13(15,16)12-4-2-1-3-11(12)9-10-5-7-17-8-6-10;/h1-9H,10-12H2;1-4,10,17H,5-9H2;1H
InChIKeyMBHQBVBRANQDEF-UHFFFAOYSA-N
MW586.92 g/mol
LogP7.71
Rot. Bonds8

About 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride

1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride (PubChem CID 23294387) has the molecular formula C28H32BrClF3NO2 and a molecular weight of 586.92 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
PubChem CID23294387
Molecular FormulaC28H32BrClF3NO2
Molecular Weight586.92 g/mol
Exact Mass585.13
IUPAC Name1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
SMILESBrCCOc1ccc(OCc2ccccc2)cc1.Cl.FC(F)(F)c1ccccc1CC1CCNCC1
InChIInChI=1S/C15H15BrO2.C13H16F3N.ClH/c16-10-11-17-14-6-8-15(9-7-14)18-12-13-4-2-1-3-5-13;14-13(15,16)12-4-2-1-3-11(12)9-10-5-7-17-8-6-10;/h1-9H,10-12H2;1-4,10,17H,5-9H2;1H
InChIKeyMBHQBVBRANQDEF-UHFFFAOYSA-N
XLogP7.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.92
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride (CID 23294387) is 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride is BrCCOc1ccc(OCc2ccccc2)cc1.Cl.FC(F)(F)c1ccccc1CC1CCNCC1.
What is the InChIKey of 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The InChIKey is MBHQBVBRANQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2.C13H16F3N.ClH/c16-10-11-17-14-6-8-15(9-7-14)18-12-13-4-2-1-3-5-13;14-13(15,16)12-4-2-1-3-11(12)9-10-5-7-17-8-6-10;/h1-9H,10-12H2;1-4,10,17H,5-9H2;1H.
What are the key properties of 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride has a molecular weight of 586.92 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-4-phenylmethoxybenzene;4-[[2-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 23294387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).