3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

C23H32F2NO3PS — CID 90218458

IUPAC3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1F)c1ccccc1F
InChIInChI=1S/C23H32F2NO3PS/c1-23(2,19-8-3-4-9-20(19)24)12-5-6-15-31-22-11-10-18(16-21(22)25)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyIHHDZVOGBRPVIE-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.86
Rot. Bonds13

About 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (PubChem CID 90218458) has the molecular formula C23H32F2NO3PS and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
PubChem CID90218458
Molecular FormulaC23H32F2NO3PS
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1F)c1ccccc1F
InChIInChI=1S/C23H32F2NO3PS/c1-23(2,19-8-3-4-9-20(19)24)12-5-6-15-31-22-11-10-18(16-21(22)25)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyIHHDZVOGBRPVIE-UHFFFAOYSA-N
XLogP5.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.86
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
[1-(Benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
CID 6331333
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 77847817
3-[[2,5-Difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid
CID 78323296
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-[[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-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218383
3-[[4-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (CID 90218458) is 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1F)c1ccccc1F.
What is the InChIKey of 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The InChIKey is IHHDZVOGBRPVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2NO3PS/c1-23(2,19-8-3-4-9-20(19)24)12-5-6-15-31-22-11-10-18(16-21(22)25)17-26-13-7-14-30(27,28)29/h3-4,8-11,16,26H,5-7,12-15,17H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid has a molecular weight of 471.55 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).