ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate

C14H15F4NO4 — CID 2729401

IUPACethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)NC(C(=O)OCC)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-3-22-11(20)13(14(16,17)18,19-12(21)23-4-2)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3,(H,19,21)
InChIKeyQRVYZDNGUYJJNA-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate (PubChem CID 2729401) has the molecular formula C14H15F4NO4 and a molecular weight of 337.27 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate
PubChem CID2729401
Molecular FormulaC14H15F4NO4
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)NC(C(=O)OCC)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-3-22-11(20)13(14(16,17)18,19-12(21)23-4-2)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3,(H,19,21)
InChIKeyQRVYZDNGUYJJNA-UHFFFAOYSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate (CID 2729401) is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate is CCOC(=O)NC(C(=O)OCC)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate?
The InChIKey is QRVYZDNGUYJJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO4/c1-3-22-11(20)13(14(16,17)18,19-12(21)23-4-2)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate?
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate has a molecular weight of 337.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 2729401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).