ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C12H14F3NO3 — CID 2802281

IUPACethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-5-9(16)7(2)6-8/h4-6,18H,3,16H2,1-2H3
InChIKeyUOQRJDYIYVMTQE-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2802281) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2802281
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Nameethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-5-9(16)7(2)6-8/h4-6,18H,3,16H2,1-2H3
InChIKeyUOQRJDYIYVMTQE-UHFFFAOYSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 2802281) is ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N)c(C)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is UOQRJDYIYVMTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-5-9(16)7(2)6-8/h4-6,18H,3,16H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 277.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2802281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).