3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid

C24H34F2NO3P — CID 78323296

IUPAC3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1cc(F)c(CNCCCP(=O)(O)O)cc1F)c1ccccc1
InChIInChI=1S/C24H34F2NO3P/c1-24(2,21-11-6-3-7-12-21)13-8-4-5-10-19-16-23(26)20(17-22(19)25)18-27-14-9-15-31(28,29)30/h3,6-7,11-12,16-17,27H,4-5,8-10,13-15,18H2,1-2H3,(H2,28,29,30)
InChIKeyWZEJMYDMAVOMGI-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.70
Rot. Bonds13

About 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 78323296) has the molecular formula C24H34F2NO3P and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid
PubChem CID78323296
Molecular FormulaC24H34F2NO3P
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1cc(F)c(CNCCCP(=O)(O)O)cc1F)c1ccccc1
InChIInChI=1S/C24H34F2NO3P/c1-24(2,21-11-6-3-7-12-21)13-8-4-5-10-19-16-23(26)20(17-22(19)25)18-27-14-9-15-31(28,29)30/h3,6-7,11-12,16-17,27H,4-5,8-10,13-15,18H2,1-2H3,(H2,28,29,30)
InChIKeyWZEJMYDMAVOMGI-UHFFFAOYSA-N
XLogP5.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.70
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-[(4-nonylphenyl)methylamino]propylphosphonic Acid
CID 11725751
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
CID 447336
[3-(4-Octyl-benzylamino)-propyl]-phosphonic acid
CID 10149985
{3-[(4''-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid
CID 10287365
{2-[5-(4-Nonyl-phenyl)-pyrrolidin-2-yl]-ethyl}-phosphonic acid
CID 44394191
[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid
CID 44394273
Alpha-benzylaminobenzylphosphonic acid
CID 4469578
Methyl-[3-(4-nonyl-benzylamino)-propyl]-phosphinic acid
CID 10286857
{3-[2-(4-Octyl-phenyl)-ethylamino]-propyl}-phosphonic acid
CID 44344413
N-(4-ethylbenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 1814918
{3-[4-(4-Heptyl-phenyl)-butylamino]-propyl}-phosphonic acid
CID 44344338
3-[(4-Nonylphenyl)methylamino]propylphosphonous acid
CID 44344360

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid (CID 78323296) is 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid is CC(C)(CCCCCc1cc(F)c(CNCCCP(=O)(O)O)cc1F)c1ccccc1.
What is the InChIKey of 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is WZEJMYDMAVOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2NO3P/c1-24(2,21-11-6-3-7-12-21)13-8-4-5-10-19-16-23(26)20(17-22(19)25)18-27-14-9-15-31(28,29)30/h3,6-7,11-12,16-17,27H,4-5,8-10,13-15,18H2,1-2H3,(H2,28,29,30).
What are the key properties of 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 453.51 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-(6-methyl-6-phenylheptyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).