ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate

C14H14F6N2O4 — CID 540897

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H14F6N2O4/c1-3-25-11(24)12(13(15,16)17,21-8(2)23)22-9-4-6-10(7-5-9)26-14(18,19)20/h4-7,22H,3H2,1-2H3,(H,21,23)
InChIKeyIPECCHQIAXICTR-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate (PubChem CID 540897) has the molecular formula C14H14F6N2O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate
PubChem CID540897
Molecular FormulaC14H14F6N2O4
Molecular Weight388.26 g/mol
Exact Mass388.09
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H14F6N2O4/c1-3-25-11(24)12(13(15,16)17,21-8(2)23)22-9-4-6-10(7-5-9)26-14(18,19)20/h4-7,22H,3H2,1-2H3,(H,21,23)
InChIKeyIPECCHQIAXICTR-UHFFFAOYSA-N
XLogP2.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-(trifluoromethoxy)anilino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate (CID 540897) is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate is CCOC(=O)C(NC(C)=O)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate?
The InChIKey is IPECCHQIAXICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O4/c1-3-25-11(24)12(13(15,16)17,21-8(2)23)22-9-4-6-10(7-5-9)26-14(18,19)20/h4-7,22H,3H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate has a molecular weight of 388.26 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(trifluoromethoxy)anilino]propanoate is sourced from PubChem (CID 540897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).