2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate

C12H12F3NO4 — CID 19169299

IUPAC2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-19-6-7-20-10(17)8-2-4-9(5-3-8)16-11(18)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyHZPJCBCSUYDWNQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.99
Rot. Bonds5

About 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate

2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 19169299) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID19169299
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-19-6-7-20-10(17)8-2-4-9(5-3-8)16-11(18)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyHZPJCBCSUYDWNQ-UHFFFAOYSA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
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CID 91730612
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate
CID 58616778
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 19169299) is 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate is COCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is HZPJCBCSUYDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-19-6-7-20-10(17)8-2-4-9(5-3-8)16-11(18)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18).
What are the key properties of 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 291.23 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 19169299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).