3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid

C25H33F5NO3P — CID 78324859

IUPAC3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CCCCCCc2ccc(CNCCCP(=O)(O)O)cc2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H33F5NO3P/c1-19-9-11-20(12-10-19)7-4-2-3-5-8-22-14-13-21(18-31-15-6-16-35(32,33)34)17-23(22)24(26,27)25(28,29)30/h9-14,17,31H,2-8,15-16,18H2,1H3,(H2,32,33,34)
InChIKeyVJZODZFTAXNUCA-UHFFFAOYSA-N
MW521.51 g/mol
LogP6.65
Rot. Bonds14

About 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 78324859) has the molecular formula C25H33F5NO3P and a molecular weight of 521.51 g/mol. Its IUPAC name is 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID78324859
Molecular FormulaC25H33F5NO3P
Molecular Weight521.51 g/mol
Exact Mass521.21
IUPAC Name3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CCCCCCc2ccc(CNCCCP(=O)(O)O)cc2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H33F5NO3P/c1-19-9-11-20(12-10-19)7-4-2-3-5-8-22-14-13-21(18-31-15-6-16-35(32,33)34)17-23(22)24(26,27)25(28,29)30/h9-14,17,31H,2-8,15-16,18H2,1H3,(H2,32,33,34)
InChIKeyVJZODZFTAXNUCA-UHFFFAOYSA-N
XLogP6.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
CID 78320469
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 78324857
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 67778550
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62505693
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[(4-nonanoylphenyl)methylamino]propylphosphonic acid
CID 10172513

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid (CID 78324859) is 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid is Cc1ccc(CCCCCCc2ccc(CNCCCP(=O)(O)O)cc2C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is VJZODZFTAXNUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5NO3P/c1-19-9-11-20(12-10-19)7-4-2-3-5-8-22-14-13-21(18-31-15-6-16-35(32,33)34)17-23(22)24(26,27)25(28,29)30/h9-14,17,31H,2-8,15-16,18H2,1H3,(H2,32,33,34).
What are the key properties of 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 521.51 g/mol, XLogP of 6.65, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).