3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid

C21H27BrF2NO3PS — CID 90218755

IUPAC3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Br)c(SCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H27BrF2NO3PS/c22-19-13-17(15-25-10-4-11-29(26,27)28)20(24)14-21(19)30-12-3-1-2-5-16-6-8-18(23)9-7-16/h6-9,13-14,25H,1-5,10-12,15H2,(H2,26,27,28)
InChIKeyIMZLNXYRLPPOTD-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.89
Rot. Bonds13

About 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218755) has the molecular formula C21H27BrF2NO3PS and a molecular weight of 522.39 g/mol. Its IUPAC name is 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218755
Molecular FormulaC21H27BrF2NO3PS
Molecular Weight522.39 g/mol
Exact Mass521.06
IUPAC Name3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Br)c(SCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H27BrF2NO3PS/c22-19-13-17(15-25-10-4-11-29(26,27)28)20(24)14-21(19)30-12-3-1-2-5-16-6-8-18(23)9-7-16/h6-9,13-14,25H,1-5,10-12,15H2,(H2,26,27,28)
InChIKeyIMZLNXYRLPPOTD-UHFFFAOYSA-N
XLogP5.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
3-[[3-Fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218228
3-[[2,5-Difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218380
3-[[2-Bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218422
3-[[2,5-Difluoro-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218436
3-[[3-Fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218458
3-[[5-Fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid
CID 90218471
3-[[3-Bromo-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218475
3-[[5-Bromo-2-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218495
3-[[2,5-Difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218499
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-5-methylphenyl]methylamino]propylphosphonic acid
CID 90218506
3-[[3-Bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218508

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218755) is 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(Br)c(SCCCCCc2ccc(F)cc2)cc1F.
What is the InChIKey of 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is IMZLNXYRLPPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF2NO3PS/c22-19-13-17(15-25-10-4-11-29(26,27)28)20(24)14-21(19)30-12-3-1-2-5-16-6-8-18(23)9-7-16/h6-9,13-14,25H,1-5,10-12,15H2,(H2,26,27,28).
What are the key properties of 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 522.39 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).