[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid

C26H38F2NO3P — CID 59691783

IUPAC[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
SMILESCCCCCCCCCc1ccc(CNCCCP(=O)(O)C(O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H38F2NO3P/c1-2-3-4-5-6-7-8-11-21-14-16-22(17-15-21)20-29-18-10-19-33(31,32)26(30)25-23(27)12-9-13-24(25)28/h9,12-17,26,29-30H,2-8,10-11,18-20H2,1H3,(H,31,32)
InChIKeyFTZBCDVUNYZMOO-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.70
Rot. Bonds16

About [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid

[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid (PubChem CID 59691783) has the molecular formula C26H38F2NO3P and a molecular weight of 481.56 g/mol. Its IUPAC name is [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid.

Molecular Properties

Compound Name[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
PubChem CID59691783
Molecular FormulaC26H38F2NO3P
Molecular Weight481.56 g/mol
Exact Mass481.26
IUPAC Name[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
SMILESCCCCCCCCCc1ccc(CNCCCP(=O)(O)C(O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H38F2NO3P/c1-2-3-4-5-6-7-8-11-21-14-16-22(17-15-21)20-29-18-10-19-33(31,32)26(30)25-23(27)12-9-13-24(25)28/h9,12-17,26,29-30H,2-8,10-11,18-20H2,1H3,(H,31,32)
InChIKeyFTZBCDVUNYZMOO-UHFFFAOYSA-N
XLogP6.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-Hydroxy-nonyl)-benzylamino]-propyl}-phosphonic acid
CID 10287091
2-[(4-Ethylbenzyl)amino]-1-phenylethanol
CID 4720996
(1R)-3-(benzylamino)-1-(4-fluorophenyl)propan-1-ol
CID 92974372
2-[(4-Tert-butylphenyl)methylamino]-1-(2,4-difluorophenyl)ethanol
CID 45883763
(1R)-2-[(4-tert-butylphenyl)methylamino]-1-(2,4-difluorophenyl)ethanol
CID 51941193
3-(Benzylamino)-1-(4-fluorophenyl)propan-1-ol
CID 9859959
N-(2-Fluorophenylmethyl)-3-hydroxy-3-phenylpropylamine
CID 12951841
2-(4-Tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol
CID 54285880
[Rac]-(4-tert-butyl-benzyl)-[2-(4-fluoro-phenyl)-2-hydroxy-ethyl]-amine
CID 69342608
1-(2-Fluorophenyl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70560351
1-(3-Fluorophenyl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70561213
3-[[2,5-Difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323625

Frequently Asked Questions

What is the IUPAC name of [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid?
The IUPAC name of [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid (CID 59691783) is [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid.
What is the SMILES notation for [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid?
The canonical SMILES for [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid is CCCCCCCCCc1ccc(CNCCCP(=O)(O)C(O)c2c(F)cccc2F)cc1.
What is the InChIKey of [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid?
The InChIKey is FTZBCDVUNYZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2NO3P/c1-2-3-4-5-6-7-8-11-21-14-16-22(17-15-21)20-29-18-10-19-33(31,32)26(30)25-23(27)12-9-13-24(25)28/h9,12-17,26,29-30H,2-8,10-11,18-20H2,1H3,(H,31,32).
What are the key properties of [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid?
[(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid has a molecular weight of 481.56 g/mol, XLogP of 6.70, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid is sourced from PubChem (CID 59691783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).