| Specification: |
This chemical is called [4-(Trifluoromethyl)pyridine-3-yl]methylamine, and it can also be named as 3-Pyridinemethanamine, 4-(trifluoromethyl)-. With the molecular formula of C7H7F3N2, its molecular weight is 176.14. In addition, the CAS registry number of this chemical is 771580-70-2.
Other characteristics of the [4-(Trifluoromethyl)pyridine-3-yl]methylamine can be summarised as followings: (1)XLogP3-AA: 0.6; (2)Rotatable Bond Count: 1; (3)Exact Mass: 176.056133; (4)MonoIsotopic Mass: 176.056133; (5)Topological Polar Surface Area: 38.9; (6)Heavy Atom Count: 12; (7)Formal Charge: 0; (8)Complexity: 146; (9)Isotope Atom Count: 0; (10)Defined Atom StereoCenter Count: 0; (11)Undefined Atom StereoCenter Count: 0; (12)Defined Bond StereoCenter Count: 0; (13)Undefined Bond StereoCenter Count: 0; (14)Covalently-Bonded Unit Count: 1; (15)ACD/LogP: 0.35; (16)# of Rule of 5 Violations: 0; (17)ACD/BCF (pH 5.5): 1; (18)ACD/BCF (pH 7.4): 1; (19)ACD/KOC (pH 5.5): 1; (20)ACD/KOC (pH 7.4): 15.163; (21)#H bond acceptors: 2; (22)#H bond donors: 2; (23)#Freely Rotating Bonds: 2; (24)Polar Surface Area: 38.91Å2; (25)Index of Refraction: 1.467; (26)Molar Refractivity: 37.776 cm3; (27)Molar Volume: 136.156 cm3; (28)Polarizability: 14.975×10-24cm3; (29)Surface Tension: 32.254 dyne/cm; (30)Density: 1.294 g/cm3; (31)Flash Point: 86.369 °C; (32)Enthalpy of Vaporization: 45.56 kJ/mol; (33)Boiling Point: 219.199 °C at 760 mmHg; (34)Vapour Pressure: 0.121 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cncc(c1C(F)(F)F)CN
(2)InChI: InChI=1/C7H7F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H,3,11H2
(3)InChIKey: BNOMILFMXFLECU-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H,3,11H2
(5)Std. InChIKey: BNOMILFMXFLECU-UHFFFAOYSA-N
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