ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate

C11H10F3NO4 — CID 57327400

IUPACethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(c1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)9(15(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6,9H,2H2,1H3
InChIKeyQHEWGHYLGOVIRI-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate

ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 57327400) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID57327400
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Nameethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(c1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)9(15(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6,9H,2H2,1H3
InChIKeyQHEWGHYLGOVIRI-UHFFFAOYSA-N
XLogP2.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.59
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 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
3-[3-(trifluoromethyl)phenyl]hexanamide
CID 112509132
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
ethyl 2-(4-benzoylphenyl)-2-nitroacetate
CID 21282035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate (CID 57327400) is ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(c1cccc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is QHEWGHYLGOVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-2-19-10(16)9(15(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate?
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 277.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 57327400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).