[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

C30H33BrF3NO4 — CID 53300859

About [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 53300859) has the molecular formula C30H33BrF3NO4 and a molecular weight of 608.50 g/mol. Its IUPAC name is [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 53300859
• Molecular Formula: C30H33BrF3NO4
• Molecular Weight: 608.50 g/mol
• Exact Mass: 607.15
• IUPAC Name: [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32BrNO2.C2HF3O2/c1-22-21-26(13-14-27(22)29)32-20-8-17-30-18-15-25(16-19-30)28(31,23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-14,21,25,31H,8,15-20H2,1H3;(H,6,7)
• InChIKey: ZLWQAJHEEUJHEC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 53300859) is [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is Cc1cc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1Br.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?

The InChIKey is ZLWQAJHEEUJHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO2.C2HF3O2/c1-22-21-26(13-14-27(22)29)32-20-8-17-30-18-15-25(16-19-30)28(31,23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-14,21,25,31H,8,15-20H2,1H3;(H,6,7).

What are the key properties of [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?

[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 608.50 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).