ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate

C11H10F3NO4 — CID 71720955

IUPACethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)6-7-3-4-8(11(12,13)14)9(5-7)15(17)18/h3-5H,2,6H2,1H3
InChIKeyKBUJXIHFKOASNG-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 71720955) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID71720955
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Nameethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)6-7-3-4-8(11(12,13)14)9(5-7)15(17)18/h3-5H,2,6H2,1H3
InChIKeyKBUJXIHFKOASNG-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate (CID 71720955) is ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is KBUJXIHFKOASNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-2-19-10(16)6-7-3-4-8(11(12,13)14)9(5-7)15(17)18/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 277.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 71720955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).