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

C11H11F2NO5 — CID 23157603

IUPACethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11F2NO5/c1-2-19-10(16)11(12,13)9(15)7-3-5-8(6-4-7)14(17)18/h3-6,9,15H,2H2,1H3
InChIKeyYRBGJUAHQOQDTG-UHFFFAOYSA-N
MW275.21 g/mol
LogP1.83
Rot. Bonds5

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

ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate (PubChem CID 23157603) has the molecular formula C11H11F2NO5 and a molecular weight of 275.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate
PubChem CID23157603
Molecular FormulaC11H11F2NO5
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11F2NO5/c1-2-19-10(16)11(12,13)9(15)7-3-5-8(6-4-7)14(17)18/h3-6,9,15H,2H2,1H3
InChIKeyYRBGJUAHQOQDTG-UHFFFAOYSA-N
XLogP1.83
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 51.83
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 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate (CID 23157603) is ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate is CCOC(=O)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate?
The InChIKey is YRBGJUAHQOQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5/c1-2-19-10(16)11(12,13)9(15)7-3-5-8(6-4-7)14(17)18/h3-6,9,15H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate has a molecular weight of 275.21 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 23157603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).