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

C11H12F3NO2 — CID 164549852

IUPACethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)6-7-3-4-8(9(15)5-7)11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyZZMNEXONWAKXMB-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.39
Rot. Bonds3

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

ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549852) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549852
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)6-7-3-4-8(9(15)5-7)11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyZZMNEXONWAKXMB-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate (CID 164549852) is ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)c(N)c1.
What is the InChIKey of ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is ZZMNEXONWAKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-17-10(16)6-7-3-4-8(9(15)5-7)11(12,13)14/h3-5H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 247.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).