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

C22H29ClF2NO3P — CID 78322669

IUPAC3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H29ClF2NO3P/c23-21-14-18(7-4-2-1-3-6-17-8-10-20(24)11-9-17)22(25)15-19(21)16-26-12-5-13-30(27,28)29/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29)
InChIKeyQOFKRTPGVMZVKV-UHFFFAOYSA-N
MW459.90 g/mol
LogP5.62
Rot. Bonds13

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

3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78322669) has the molecular formula C22H29ClF2NO3P and a molecular weight of 459.90 g/mol. Its IUPAC name is 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78322669
Molecular FormulaC22H29ClF2NO3P
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H29ClF2NO3P/c23-21-14-18(7-4-2-1-3-6-17-8-10-20(24)11-9-17)22(25)15-19(21)16-26-12-5-13-30(27,28)29/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29)
InChIKeyQOFKRTPGVMZVKV-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid (CID 78322669) is 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is QOFKRTPGVMZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF2NO3P/c23-21-14-18(7-4-2-1-3-6-17-8-10-20(24)11-9-17)22(25)15-19(21)16-26-12-5-13-30(27,28)29/h8-11,14-15,26H,1-7,12-13,16H2,(H2,27,28,29).
What are the key properties of 3-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid?
3-[[2-chloro-5-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-[[2-chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).