ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate

C14H16F3NO4 — CID 561041

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(C)=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(20)13(14(15,16)17,18-10(2)19)22-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyLBHFGCRLLQQNJC-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 561041) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID561041
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(C)=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(20)13(14(15,16)17,18-10(2)19)22-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyLBHFGCRLLQQNJC-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 561041) is ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate is CCOC(=O)C(NC(C)=O)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is LBHFGCRLLQQNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-21-12(20)13(14(15,16)17,18-10(2)19)22-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 319.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 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-phenylmethoxypropanoate is sourced from PubChem (CID 561041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).