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

C14H18F3NO2 — CID 117047734

IUPACethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H18F3NO2/c1-4-13(3,12(19)20-5-2)10-7-6-9(8-11(10)18)14(15,16)17/h6-8H,4-5,18H2,1-3H3
InChIKeyBEUQDMYPZZVEAW-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.52
Rot. Bonds4

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

ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate (PubChem CID 117047734) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate
PubChem CID117047734
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H18F3NO2/c1-4-13(3,12(19)20-5-2)10-7-6-9(8-11(10)18)14(15,16)17/h6-8H,4-5,18H2,1-3H3
InChIKeyBEUQDMYPZZVEAW-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.52
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-methylbutanoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate (CID 117047734) is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate is CCOC(=O)C(C)(CC)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate?
The InChIKey is BEUQDMYPZZVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-4-13(3,12(19)20-5-2)10-7-6-9(8-11(10)18)14(15,16)17/h6-8H,4-5,18H2,1-3H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate?
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoate has a molecular weight of 289.30 g/mol, XLogP of 3.52, 4 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-methylbutanoate is sourced from PubChem (CID 117047734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).