3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium

C23H31F2NO3P+ — CID 90399576

IUPAC3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCc1cc(CCCCCCc2ccc(F)cc2)c(F)cc1CNCCCO[P+](=O)O
InChIInChI=1S/C23H30F2NO3P/c1-18-15-20(8-5-3-2-4-7-19-9-11-22(24)12-10-19)23(25)16-21(18)17-26-13-6-14-29-30(27)28/h9-12,15-16,26H,2-8,13-14,17H2,1H3/p+1
InChIKeyOBWYJRZVKYUQEJ-UHFFFAOYSA-O
MW438.48 g/mol
LogP5.76
Rot. Bonds14

About 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90399576) has the molecular formula C23H31F2NO3P+ and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90399576
Molecular FormulaC23H31F2NO3P+
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCc1cc(CCCCCCc2ccc(F)cc2)c(F)cc1CNCCCO[P+](=O)O
InChIInChI=1S/C23H30F2NO3P/c1-18-15-20(8-5-3-2-4-7-19-9-11-22(24)12-10-19)23(25)16-21(18)17-26-13-6-14-29-30(27)28/h9-12,15-16,26H,2-8,13-14,17H2,1H3/p+1
InChIKeyOBWYJRZVKYUQEJ-UHFFFAOYSA-O
XLogP5.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.76
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'}

Analyze 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399620
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
CID 70914148
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450
3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227780
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 115967848
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488
5-(4-fluorophenyl)-N-propylpentan-1-amine
CID 65300450

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90399576) is 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is Cc1cc(CCCCCCc2ccc(F)cc2)c(F)cc1CNCCCO[P+](=O)O.
What is the InChIKey of 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is OBWYJRZVKYUQEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F2NO3P/c1-18-15-20(8-5-3-2-4-7-19-9-11-22(24)12-10-19)23(25)16-21(18)17-26-13-6-14-29-30(27)28/h9-12,15-16,26H,2-8,13-14,17H2,1H3/p+1.
What are the key properties of 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 438.48 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90399576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).