3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid

C28H38F5N2O3P — CID 78320469

IUPAC3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(NCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C28H38F5N2O3P/c29-27(30,28(31,32)33)24-20-22(21-34-17-9-19-39(36,37)38)12-13-25(24)35-18-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,34-35H,2,5-9,14-19,21H2,(H2,36,37,38)
InChIKeyLKIHSLQBUOYXCC-UHFFFAOYSA-N
MW576.59 g/mol
LogP7.48
Rot. Bonds14

About 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid

3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid (PubChem CID 78320469) has the molecular formula C28H38F5N2O3P and a molecular weight of 576.59 g/mol. Its IUPAC name is 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
PubChem CID78320469
Molecular FormulaC28H38F5N2O3P
Molecular Weight576.59 g/mol
Exact Mass576.25
IUPAC Name3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(NCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C28H38F5N2O3P/c29-27(30,28(31,32)33)24-20-22(21-34-17-9-19-39(36,37)38)12-13-25(24)35-18-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,34-35H,2,5-9,14-19,21H2,(H2,36,37,38)
InChIKeyLKIHSLQBUOYXCC-UHFFFAOYSA-N
XLogP7.48
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 78324857
3-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218474
3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
CID 78324859
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
N,N-dimethyl-4-[[2-(1-phenylcyclohexyl)ethylamino]methyl]aniline
CID 39337165
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid (CID 78320469) is 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(NCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid?
The InChIKey is LKIHSLQBUOYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F5N2O3P/c29-27(30,28(31,32)33)24-20-22(21-34-17-9-19-39(36,37)38)12-13-25(24)35-18-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,34-35H,2,5-9,14-19,21H2,(H2,36,37,38).
What are the key properties of 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid?
3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid has a molecular weight of 576.59 g/mol, XLogP of 7.48, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78320469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).