butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H18F3NO3 — CID 521392

IUPACbutyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)12(19-14(21)15(16,17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,21)
InChIKeyAPGGCCFPMAPWKS-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.62
Rot. Bonds7

About butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 521392) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID521392
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namebutyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)12(19-14(21)15(16,17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,21)
InChIKeyAPGGCCFPMAPWKS-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 521392) is butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is APGGCCFPMAPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)12(19-14(21)15(16,17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,21).
What are the key properties of butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 317.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 521392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).