3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid

C21H27F3NO3PS — CID 90218499

IUPAC3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2F)cc1F
InChIInChI=1S/C21H27F3NO3PS/c22-18-9-4-3-8-16(18)7-2-1-5-12-30-21-14-19(23)17(13-20(21)24)15-25-10-6-11-29(26,27)28/h3-4,8-9,13-14,25H,1-2,5-7,10-12,15H2,(H2,26,27,28)
InChIKeyOOMXAYJIZMPZCG-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.27
Rot. Bonds13

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

3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218499) has the molecular formula C21H27F3NO3PS and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218499
Molecular FormulaC21H27F3NO3PS
Molecular Weight461.49 g/mol
Exact Mass461.14
IUPAC Name3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2F)cc1F
InChIInChI=1S/C21H27F3NO3PS/c22-18-9-4-3-8-16(18)7-2-1-5-12-30-21-14-19(23)17(13-20(21)24)15-25-10-6-11-29(26,27)28/h3-4,8-9,13-14,25H,1-2,5-7,10-12,15H2,(H2,26,27,28)
InChIKeyOOMXAYJIZMPZCG-UHFFFAOYSA-N
XLogP5.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.27
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-[4-(3,5-Difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71711503
N-[(2-fluorophenyl)methyl]-3-phenylsulfanylpropan-1-amine
CID 4788879
[1-(Benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
CID 6331333
[[(4-Fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid
CID 42950565
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 77847817
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
[3-[[3-Chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid
CID 90218187
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218499) is 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2F)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is OOMXAYJIZMPZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3NO3PS/c22-18-9-4-3-8-16(18)7-2-1-5-12-30-21-14-19(23)17(13-20(21)24)15-25-10-6-11-29(26,27)28/h3-4,8-9,13-14,25H,1-2,5-7,10-12,15H2,(H2,26,27,28).
What are the key properties of 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 461.49 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).