Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine

Table 1

Selected bond lengths [Å] and theoretical calculations for the title compound.

Bond	X-ray crystal	HF	DFT
Cl(1)–C(3)	1.736 (2)	1.744	1.759
O(1)–C(8)	1.370 (2)	1.354	1.370
O(1)–C(7)	1.413 (2)	1.401	1.420
N(1)–C(14)	1.350 (3)	1.352	1.365
N(1)–C(11)	1.411 (3)	1.412	1.410
N(2)–C(15)	1.317 (3)	1.305	1.325
N(2)–C(14)	1.353 (3)	1.340	1.359
N(3)–C(17)	1.325 (3)	1.318	1.334
N(3)–C(14)	1.336 (3)	1.319	1.342
C(1)–C(6)	1.373 (3)	1.390	1.400
C(1)–C(2)	1.379 (3)	1.383	1.393
C(8)–C(13)	1.372 (3)	1.383	1.402
C(8)–C(9)	1.381 (3)	1.391	1.397
C(15)–C(16)	1.386 (3)	1.395	1.402
C(16)–C(17)	1.363 (3)	1.371	1.387
C(17)–C(18)	1.503 (3)	1.514	1.518
C(18)–F(2)	1.301 (8)	1.322	1.346