[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid

C21H23F3NO5P — CID 87376019

IUPAC[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3NO5P/c22-21(23,24)20(27)30-19(26)18(16-10-6-11-17(25)13-16)14-31(28,29)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,25H2,(H,28,29)
InChIKeyIDKKFXZHIYTZEM-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.28
Rot. Bonds9

About [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid

[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid (PubChem CID 87376019) has the molecular formula C21H23F3NO5P and a molecular weight of 457.39 g/mol. Its IUPAC name is [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Name[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid
PubChem CID87376019
Molecular FormulaC21H23F3NO5P
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC Name[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3NO5P/c22-21(23,24)20(27)30-19(26)18(16-10-6-11-17(25)13-16)14-31(28,29)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,25H2,(H,28,29)
InChIKeyIDKKFXZHIYTZEM-UHFFFAOYSA-N
XLogP4.28
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid?
The IUPAC name of [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid (CID 87376019) is [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid.
What is the SMILES notation for [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid?
The canonical SMILES for [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid is Nc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid?
The InChIKey is IDKKFXZHIYTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3NO5P/c22-21(23,24)20(27)30-19(26)18(16-10-6-11-17(25)13-16)14-31(28,29)12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,18H,4-5,9,12,14,25H2,(H,28,29).
What are the key properties of [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid?
[2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid has a molecular weight of 457.39 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid is sourced from PubChem (CID 87376019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).