ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate

C13H14F3NO5 — CID 11461383

IUPACethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO5/c1-4-21-11(18)12(2,3)22-10-6-5-8(13(14,15)16)7-9(10)17(19)20/h5-7H,4H2,1-3H3
InChIKeyMLQLPAFGIRNQGY-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate

ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate (PubChem CID 11461383) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
PubChem CID11461383
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO5/c1-4-21-11(18)12(2,3)22-10-6-5-8(13(14,15)16)7-9(10)17(19)20/h5-7H,4H2,1-3H3
InChIKeyMLQLPAFGIRNQGY-UHFFFAOYSA-N
XLogP3.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
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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Related Compounds

ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163569920
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate (CID 11461383) is ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is MLQLPAFGIRNQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-4-21-11(18)12(2,3)22-10-6-5-8(13(14,15)16)7-9(10)17(19)20/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate?
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 321.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 11461383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).