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

C12H15F3N2O2 — CID 61498205

IUPACethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2/c1-3-19-11(18)7(2)17-10-5-4-8(6-9(10)16)12(13,14)15/h4-7,17H,3,16H2,1-2H3
InChIKeyGGXSKLUUGIUAIE-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.65
Rot. Bonds4

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

ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate (PubChem CID 61498205) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
PubChem CID61498205
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2/c1-3-19-11(18)7(2)17-10-5-4-8(6-9(10)16)12(13,14)15/h4-7,17H,3,16H2,1-2H3
InChIKeyGGXSKLUUGIUAIE-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61457117
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-methylpropoxy)propanamide
CID 43098659
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
N-[2-amino-4-(trifluoromethyl)phenyl]-2-ethylsulfanylpropanamide
CID 43188508
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 83036335
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate (CID 61498205) is ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is GGXSKLUUGIUAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-3-19-11(18)7(2)17-10-5-4-8(6-9(10)16)12(13,14)15/h4-7,17H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate?
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 276.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 61498205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).