ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate

C12H14F3NO2 — CID 117047598

IUPACethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)7(2)9-5-4-8(6-10(9)16)12(13,14)15/h4-7H,3,16H2,1-2H3
InChIKeyQRRRAMLLQFYYMA-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.95
Rot. Bonds3

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

ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 117047598) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate
PubChem CID117047598
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)7(2)9-5-4-8(6-10(9)16)12(13,14)15/h4-7H,3,16H2,1-2H3
InChIKeyQRRRAMLLQFYYMA-UHFFFAOYSA-N
XLogP2.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.95
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-[2-amino-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate (CID 117047598) is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QRRRAMLLQFYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-18-11(17)7(2)9-5-4-8(6-10(9)16)12(13,14)15/h4-7H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 117047598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).