ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate

C15H19F3N2O3 — CID 2817882

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate
SMILESCCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-3-23-13(22)14(15(16,17)18,20-11(2)21)19-10-9-12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyYNFNHMQHWOZSAK-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.78
Rot. Bonds7

About ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate (PubChem CID 2817882) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate
PubChem CID2817882
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate
SMILESCCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-3-23-13(22)14(15(16,17)18,20-11(2)21)19-10-9-12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyYNFNHMQHWOZSAK-UHFFFAOYSA-N
XLogP1.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate (CID 2817882) is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate is CCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate?
The InChIKey is YNFNHMQHWOZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-3-23-13(22)14(15(16,17)18,20-11(2)21)19-10-9-12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate has a molecular weight of 332.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-phenylethylamino)propanoate is sourced from PubChem (CID 2817882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).