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

C13H16F3NO2 — CID 117047644

IUPACethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2/c1-4-19-11(18)12(2,3)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,4,17H2,1-3H3
InChIKeyFCJARQLDSKKHNP-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.13
Rot. Bonds3

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

ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate (PubChem CID 117047644) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate
PubChem CID117047644
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2/c1-4-19-11(18)12(2,3)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,4,17H2,1-3H3
InChIKeyFCJARQLDSKKHNP-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.13
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]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate (CID 117047644) is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
The InChIKey is FCJARQLDSKKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-4-19-11(18)12(2,3)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,4,17H2,1-3H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoate has a molecular weight of 275.27 g/mol, XLogP of 3.13, 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]-2-methylpropanoate is sourced from PubChem (CID 117047644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).