3-Pyrrolidinecarboxylicacid, 4-[4-(trifluoromethyl)phenyl]-, (3S,4R)- (1049978-66-6)

The (3S,4R)-4-(4-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid, with the CAS registry number 1049978-66-6, is also called 3-pyrrolidinecarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, (3S,4R)-. And the molecular formula of the chemical is C₁₂H₁₂F₃NO₂.

The characteristics of (3S,4R)-4-(4-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid as followings: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 57.32 cm³; (15)Molar Volume: 194.6 cm³; (16)Polarizability: 22.72×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.331 g/cm³; (19)Flash Point: 182.5 °C; (20)Enthalpy of Vaporization: 66.03 kJ/mol; (21)Boiling Point: 378.1 °C at 760 mmHg; (22)Vapour Pressure: 2.17E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1ccc(cc1)C(F)(F)F)CNC2
(2)InChI: InChI=1/C12H12F3NO2/c13-12(14,15)8-3-1-7(2-4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
(3)InChIKey: MFKDNBMRBWNZTH-VHSXEESVBQ