(2-aminoethyl)trimethylazanium trifluoroacetic acid bromide

• ChemBase ID: 160146
• Molecular Formular: C7H16BrF3N2O2
• Molecular Mass: 297.1133496
• Monoisotopic Mass: 296.03472442
• SMILES: NCC[N+](C)(C)C.[Br-].C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C5H15N2.C2HF3O2.BrH/c1-7(2,3)5-4-6;3-2(4,5)1(6)7;/h4-6H2,1-3H3;(H,6,7);1H/q+1;;/p-1
• InChIKey: UMAQCJCHRFPXHT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)trimethylazanium trifluoroacetic acid bromide
• IUPAC Traditional name: (2-aminoethyl)trimethylazanium trifluoroacetic acid bromide
• Synonyms: 2-Amino-N,N,N-trimethyl-ethanaminium Bromide Trifluoroacetic Acid; 2-Aminoethyl Trimethylammonium Bromide, Trifluoroacetic Acid

Database IDs

• PubChem SID: 162254281
• PubChem CID: 46780274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -7.066657
• LogD (pH = 7.4): -5.374799
• Log P: -4.7691507
• Molar Refractivity: 43.8515 cm^3
• Polarizability: 12.939269 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Gel