3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride

C28H32BrClFNO3 — CID 22128778

IUPAC3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(Br)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1
InChIInChI=1S/C28H31BrFNO3.ClH/c29-27-12-9-24(30)17-23(27)20-34-28-18-31-14-13-26(28)22-7-10-25(11-8-22)33-16-4-15-32-19-21-5-2-1-3-6-21;/h1-3,5-12,17,26,28,31H,4,13-16,18-20H2;1H
InChIKeyMYMCSYYIWDTWPR-UHFFFAOYSA-N
MW564.92 g/mol
LogP6.66
Rot. Bonds11

About 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride

3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride (PubChem CID 22128778) has the molecular formula C28H32BrClFNO3 and a molecular weight of 564.92 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride
PubChem CID22128778
Molecular FormulaC28H32BrClFNO3
Molecular Weight564.92 g/mol
Exact Mass563.12
IUPAC Name3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(Br)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1
InChIInChI=1S/C28H31BrFNO3.ClH/c29-27-12-9-24(30)17-23(27)20-34-28-18-31-14-13-26(28)22-7-10-25(11-8-22)33-16-4-15-32-19-21-5-2-1-3-6-21;/h1-3,5-12,17,26,28,31H,4,13-16,18-20H2;1H
InChIKeyMYMCSYYIWDTWPR-UHFFFAOYSA-N
XLogP6.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride (CID 22128778) is 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride is Cl.Fc1ccc(Br)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride?
The InChIKey is MYMCSYYIWDTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFNO3.ClH/c29-27-12-9-24(30)17-23(27)20-34-28-18-31-14-13-26(28)22-7-10-25(11-8-22)33-16-4-15-32-19-21-5-2-1-3-6-21;/h1-3,5-12,17,26,28,31H,4,13-16,18-20H2;1H.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride?
3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride has a molecular weight of 564.92 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 22128778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).