[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid

C13H15F3NO4P — CID 144731487

IUPAC[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid
SMILESCCC(=O)N(Cc1ccccc1)C(=O)CP(=O)(O)C(F)(F)F
InChIInChI=1S/C13H15F3NO4P/c1-2-11(18)17(8-10-6-4-3-5-7-10)12(19)9-22(20,21)13(14,15)16/h3-7H,2,8-9H2,1H3,(H,20,21)
InChIKeyBRFKWIDIVXHVKK-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.74
Rot. Bonds5

About [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid

[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid (PubChem CID 144731487) has the molecular formula C13H15F3NO4P and a molecular weight of 337.23 g/mol. Its IUPAC name is [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid
PubChem CID144731487
Molecular FormulaC13H15F3NO4P
Molecular Weight337.23 g/mol
Exact Mass337.07
IUPAC Name[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid
SMILESCCC(=O)N(Cc1ccccc1)C(=O)CP(=O)(O)C(F)(F)F
InChIInChI=1S/C13H15F3NO4P/c1-2-11(18)17(8-10-6-4-3-5-7-10)12(19)9-22(20,21)13(14,15)16/h3-7H,2,8-9H2,1H3,(H,20,21)
InChIKeyBRFKWIDIVXHVKK-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-benzyl-N-propanoylpropanamide
CID 155456873
N-benzyl-N-ethenylpropanamide
CID 11469541
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N-benzyl-2-[benzyl(propanoyl)amino]propanamide
CID 133148772
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-benzyl-N-butylpropanamide
CID 12502571
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
N-benzyl-2-methyl-N-prop-1-en-2-ylprop-2-enamide
CID 53235919
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid?
The IUPAC name of [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid (CID 144731487) is [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid.
What is the SMILES notation for [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid?
The canonical SMILES for [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid is CCC(=O)N(Cc1ccccc1)C(=O)CP(=O)(O)C(F)(F)F.
What is the InChIKey of [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid?
The InChIKey is BRFKWIDIVXHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3NO4P/c1-2-11(18)17(8-10-6-4-3-5-7-10)12(19)9-22(20,21)13(14,15)16/h3-7H,2,8-9H2,1H3,(H,20,21).
What are the key properties of [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid?
[2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid has a molecular weight of 337.23 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propanoyl)amino]-2-oxoethyl]-(trifluoromethyl)phosphinic acid is sourced from PubChem (CID 144731487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).