3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid

C22H29ClF2NO3P — CID 78322672

IUPAC3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C22H29ClF2NO3P/c23-21-14-19(16-26-12-5-13-30(27,28)29)22(25)15-18(21)7-4-2-1-3-6-17-8-10-20(24)11-9-17/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29)
InChIKeyCLIVTJKLJLFXGS-UHFFFAOYSA-N
MW459.90 g/mol
LogP5.62
Rot. Bonds13

About 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid

3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78322672) has the molecular formula C22H29ClF2NO3P and a molecular weight of 459.90 g/mol. Its IUPAC name is 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78322672
Molecular FormulaC22H29ClF2NO3P
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C22H29ClF2NO3P/c23-21-14-19(16-26-12-5-13-30(27,28)29)22(25)15-18(21)7-4-2-1-3-6-17-8-10-20(24)11-9-17/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29)
InChIKeyCLIVTJKLJLFXGS-UHFFFAOYSA-N
XLogP5.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid (CID 78322672) is 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccc(F)cc2)cc1F.
What is the InChIKey of 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is CLIVTJKLJLFXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF2NO3P/c23-21-14-19(16-26-12-5-13-30(27,28)29)22(25)15-18(21)7-4-2-1-3-6-17-8-10-20(24)11-9-17/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29).
What are the key properties of 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 459.90 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).