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

C22H30ClFNO3P — CID 78322356

IUPAC3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccccc2)cc1F
InChIInChI=1S/C22H30ClFNO3P/c23-21-15-20(17-25-13-8-14-29(26,27)28)22(24)16-19(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,(H2,26,27,28)
InChIKeyPVSRNWNEVGIQBA-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.48
Rot. Bonds13

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

3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 78322356) has the molecular formula C22H30ClFNO3P and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
PubChem CID78322356
Molecular FormulaC22H30ClFNO3P
Molecular Weight441.91 g/mol
Exact Mass441.16
IUPAC Name3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccccc2)cc1F
InChIInChI=1S/C22H30ClFNO3P/c23-21-15-20(17-25-13-8-14-29(26,27)28)22(24)16-19(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,(H2,26,27,28)
InChIKeyPVSRNWNEVGIQBA-UHFFFAOYSA-N
XLogP5.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.48
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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Related Compounds

3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
N-[(2,4-dichlorophenyl)methyl]-3-phenylpropan-1-amine
CID 30053289
3-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
CID 78324859
3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
CID 53232998
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269
2-chloro-4-[(4-phenylbutylamino)methyl]phenol
CID 142098932
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid (CID 78322356) is 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(Cl)c(CCCCCCc2ccccc2)cc1F.
What is the InChIKey of 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is PVSRNWNEVGIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFNO3P/c23-21-15-20(17-25-13-8-14-29(26,27)28)22(24)16-19(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,(H2,26,27,28).
What are the key properties of 3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid?
3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 441.91 g/mol, XLogP of 5.48, 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-phenylhexyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).