3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C26H36BrFNO3PS — CID 90218515

About 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218515) has the molecular formula C26H36BrFNO3PS and a molecular weight of 572.52 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 90218515
• Molecular Formula: C26H36BrFNO3PS
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.13
• IUPAC Name: 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(Br)c1
• InChI: InChI=1S/C26H36BrFNO3PS/c27-23-19-21(20-29-16-8-17-33(30,31)32)11-12-25(23)34-18-7-6-15-26(13-4-1-5-14-26)22-9-2-3-10-24(22)28/h2-3,9-12,19,29H,1,4-8,13-18,20H2,(H2,30,31,32)
• InChIKey: JORMRBXVSQHPAP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218515) is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(Br)c1.

What is the InChIKey of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The InChIKey is JORMRBXVSQHPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrFNO3PS/c27-23-19-21(20-29-16-8-17-33(30,31)32)11-12-25(23)34-18-7-6-15-26(13-4-1-5-14-26)22-9-2-3-10-24(22)28/h2-3,9-12,19,29H,1,4-8,13-18,20H2,(H2,30,31,32).

What are the key properties of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 572.52 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).