ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate

C11H10F3NO5 — CID 83411265

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-2-20-9(16)10(17,11(12,13)14)7-3-5-8(6-4-7)15(18)19/h3-6,17H,2H2,1H3
InChIKeyTVBJYOXBQCPCOS-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.91
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate (PubChem CID 83411265) has the molecular formula C11H10F3NO5 and a molecular weight of 293.20 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate
PubChem CID83411265
Molecular FormulaC11H10F3NO5
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-2-20-9(16)10(17,11(12,13)14)7-3-5-8(6-4-7)15(18)19/h3-6,17H,2H2,1H3
InChIKeyTVBJYOXBQCPCOS-UHFFFAOYSA-N
XLogP1.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate (CID 83411265) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate is CCOC(=O)C(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate?
The InChIKey is TVBJYOXBQCPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5/c1-2-20-9(16)10(17,11(12,13)14)7-3-5-8(6-4-7)15(18)19/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate has a molecular weight of 293.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-nitrophenyl)propanoate is sourced from PubChem (CID 83411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).