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

C11H10F3NO4 — CID 90052092

IUPACethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18/h3-6,9H,2H2,1H3
InChIKeyWQNNELDKRFFVKU-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.80
Rot. Bonds5

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

ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate (PubChem CID 90052092) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate
PubChem CID90052092
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Nameethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18/h3-6,9H,2H2,1H3
InChIKeyWQNNELDKRFFVKU-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Ethyl 3-amino-3-(3-nitrophenyl)propanoate hydrochloride
CID 16188861
4-(4-Nitrophenyl)butyric acid
CID 79711
3-(4-Nitrophenyl)propanoic acid
CID 85526
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 2-(2-nitrophenyl)acetate
CID 520464
Methyl p-nitrophenylacetate
CID 270191
3-(3-Nitrophenyl)propionic acid
CID 2760224
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
4-(2-Nitrophenyl)butyric acid
CID 254957
Butyl 4-(2,4-dinitrophenyl)butanoate
CID 3701633
Ethyl 3-nitro-beta-oxobenzenepropanoate
CID 104078
o-Nitrophenethyl acetate
CID 13261

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate (CID 90052092) is ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate is CCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate?
The InChIKey is WQNNELDKRFFVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate?
ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate has a molecular weight of 277.20 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 90052092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).