ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C11H12F3NO3 — CID 2802279

IUPACethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-2-18-9(16)10(17,11(12,13)14)7-3-5-8(15)6-4-7/h3-6,17H,2,15H2,1H3
InChIKeyNZXUVJRQYCFDKD-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.58
Rot. Bonds3

About ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2802279) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2802279
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-2-18-9(16)10(17,11(12,13)14)7-3-5-8(15)6-4-7/h3-6,17H,2,15H2,1H3
InChIKeyNZXUVJRQYCFDKD-UHFFFAOYSA-N
XLogP1.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.58
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-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 2802279) is ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is NZXUVJRQYCFDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-18-9(16)10(17,11(12,13)14)7-3-5-8(15)6-4-7/h3-6,17H,2,15H2,1H3.
What are the key properties of ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 263.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2802279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).