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

• ChemBase ID: 308063
• Molecular Formular: C4H7F3N2O
• Molecular Mass: 156.1063896
• Monoisotopic Mass: 156.05104751
• SMILES: C(C(=O)NCCN)(F)(F)F
• Canonical SMILES: NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C4H7F3N2O/c5-4(6,7)3(10)9-2-1-8/h1-2,8H2,(H,9,10)
• InChIKey: ZMBJWQJITKNQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5458-14-0
• MDL Number: MFCD03265478

CALCULATED PROPERTIES

• 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