3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid

C24H35FNO3P — CID 78323626

IUPAC3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCc1ccc(CNCCCP(=O)(O)O)cc1F)Cc1ccccc1
InChIInChI=1S/C24H35FNO3P/c1-24(2,18-20-9-4-3-5-10-20)14-7-6-11-22-13-12-21(17-23(22)25)19-26-15-8-16-30(27,28)29/h3-5,9-10,12-13,17,26H,6-8,11,14-16,18-19H2,1-2H3,(H2,27,28,29)
InChIKeyHZINZBYQHPURSK-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.46
Rot. Bonds13

About 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid

3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid (PubChem CID 78323626) has the molecular formula C24H35FNO3P and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid
PubChem CID78323626
Molecular FormulaC24H35FNO3P
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCc1ccc(CNCCCP(=O)(O)O)cc1F)Cc1ccccc1
InChIInChI=1S/C24H35FNO3P/c1-24(2,18-20-9-4-3-5-10-20)14-7-6-11-22-13-12-21(17-23(22)25)19-26-15-8-16-30(27,28)29/h3-5,9-10,12-13,17,26H,6-8,11,14-16,18-19H2,1-2H3,(H2,27,28,29)
InChIKeyHZINZBYQHPURSK-UHFFFAOYSA-N
XLogP5.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.46
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
N-(4-ethylbenzyl)-N-(4-fluorobenzyl)amine
CID 834395
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
N-[2-(2-fluorophenyl)ethyl]-N-(4-methylbenzyl)amine
CID 15945582

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid (CID 78323626) is 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid is CC(C)(CCCCc1ccc(CNCCCP(=O)(O)O)cc1F)Cc1ccccc1.
What is the InChIKey of 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid?
The InChIKey is HZINZBYQHPURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FNO3P/c1-24(2,18-20-9-4-3-5-10-20)14-7-6-11-22-13-12-21(17-23(22)25)19-26-15-8-16-30(27,28)29/h3-5,9-10,12-13,17,26H,6-8,11,14-16,18-19H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid?
3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid has a molecular weight of 435.52 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,5-dimethyl-6-phenylhexyl)-3-fluorophenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).