ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate

C13H15F3N2O4 — CID 2817827

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NC)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-3-22-10(19)12(21,13(14,15)16)8-4-6-9(7-5-8)18-11(20)17-2/h4-7,21H,3H2,1-2H3,(H2,17,18,20)
InChIKeyYXSRHMQVPZUUSH-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.75
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate (PubChem CID 2817827) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
PubChem CID2817827
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NC)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-3-22-10(19)12(21,13(14,15)16)8-4-6-9(7-5-8)18-11(20)17-2/h4-7,21H,3H2,1-2H3,(H2,17,18,20)
InChIKeyYXSRHMQVPZUUSH-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate (CID 2817827) is ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate is CCOC(=O)C(O)(c1ccc(NC(=O)NC)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The InChIKey is YXSRHMQVPZUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-3-22-10(19)12(21,13(14,15)16)8-4-6-9(7-5-8)18-11(20)17-2/h4-7,21H,3H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate has a molecular weight of 320.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate is sourced from PubChem (CID 2817827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).