3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium

C22H29F2NO3P+ — CID 90399597

IUPAC3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cc1F
InChIInChI=1S/C22H28F2NO3P/c23-21-16-20(17-25-13-8-14-28-29(26)27)22(24)15-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,25H,1-2,4,7-9,12-14,17H2/p+1
InChIKeyFKXMCZLWCBYQHS-UHFFFAOYSA-O
MW424.45 g/mol
LogP5.46
Rot. Bonds14

About 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90399597) has the molecular formula C22H29F2NO3P+ and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90399597
Molecular FormulaC22H29F2NO3P+
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cc1F
InChIInChI=1S/C22H28F2NO3P/c23-21-16-20(17-25-13-8-14-28-29(26)27)22(24)15-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,25H,1-2,4,7-9,12-14,17H2/p+1
InChIKeyFKXMCZLWCBYQHS-UHFFFAOYSA-O
XLogP5.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
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-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399576
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
CID 70914148
3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399620
3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227780
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
CID 90120408

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90399597) is 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is FKXMCZLWCBYQHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28F2NO3P/c23-21-16-20(17-25-13-8-14-28-29(26)27)22(24)15-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,25H,1-2,4,7-9,12-14,17H2/p+1.
What are the key properties of 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 424.45 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90399597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).