(1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine (929804-89-7)

The (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine, with the CAS registry number 929804-89-7, is also called benzenemethanamine, 4-fluoro-α-(trifluoromethyl)-, (alphaS)-. And the molecular formula of the chemical is C₈H₇F₄N.

The characteristics of (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine as followings: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 5.7; (6)ACD/BCF (pH 7.4): 19.28; (7)ACD/KOC (pH 5.5): 84.81; (8)ACD/KOC (pH 7.4): 286.85; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 39.79 cm³; (15)Molar Volume: 147.2 cm³; (16)Polarizability: 15.77×10^-24cm³; (17)Surface Tension: 29.1 dyne/cm; (18)Density: 1.311 g/cm³; (19)Flash Point: 87.6 °C; (20)Enthalpy of Vaporization: 43.49 kJ/mol; (21)Boiling Point: 198.7 °C at 760 mmHg; (22)Vapour Pressure: 0.354 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)[C@H](N)C(F)(F)F
(2)InChI: InChI=1/C8H7F4N/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7H,13H2/t7-/m0/s1
(3)InChIKey: FRDAKAYQSQLWRW-ZETCQYMHBS