N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride

• ChemBase ID: 33165
• Molecular Formular: C4H8ClF3N2O
• Molecular Mass: 192.5673296
• Monoisotopic Mass: 192.02772523
• SMILES: C(C(=O)NCCN)(F)(F)F.Cl
• Canonical SMILES: NCCNC(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)3(10)9-2-1-8;/h1-2,8H2,(H,9,10);1H
• InChIKey: IGNLUCQRRFXTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride
• Synonyms: N-(2-Aminoethyl)-2,2,2-trifluoroacetamide hydrochloride; N-(2-Aminoethyl)-2,2,2-trifluoroacetamide hydrochloride

Database IDs

• MDL Number: MFCD01630946
• PubChem SID: 160996472
• PubChem CID: 23021610

CALCULATED PROPERTIES

• Acid pKa: 4.64088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.40309
• LogD (pH = 7.4): -1.3481055
• Log P: -1.3491699
• Molar Refractivity: 28.3226 cm^3
• Polarizability: 10.558201 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C4H8ClF3N2O

DETAILS

Sigma Aldrich - CBR00877

Other Notes
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Legal Information
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