J 147

C₁₈H₁₇F₃N₂O₂CAS 1146963-51-0350.34 g/mol

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Alkyl halide Amide Ether Hydrazone

Properties

Molecular formula: C₁₈H₁₇F₃N₂O₂
Molar mass: 350.34 g/mol
Exact mass: 350.1242 Da
logP: 4.24Crippen estimate
Polar surface area: 41.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1146963-51-0

SMILES

CC1=CC(=C(C=C1)N(C(=O)C(F)(F)F)/N=C/C2=CC(=CC=C2)OC)C

InChIKey

HYMZAYGFKNNHDN-SSDVNMTOSA-N

InChI

InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.26 (d, J = 7.7 Hz, 1H), 7.24 (t, J = 7.7 Hz, 1H), 7.20 (s, 1H), 6.98 (dt, J = 7.7, 1.6 Hz, 1H), 6.94 (t, J = 1.6 Hz, 1H), 6.93 (d, J = 1.6 Hz, 1H), 6.90 (dd, J = 7.7, 1.6 Hz, 1H), 6.78 (dt, J = 7.7, 1.6 Hz, 1H), 3.80 (s, 3H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 159.8, 156.6 (q, J(C,F) = 42.0 Hz), 140.0, 138.5, 135.9, 133.2, 130.0, 129.5, 129.4, 126.4, 120.1, 118.4, 116.0 (q, J(C,F) = 272.0 Hz), 113.3, 111.7, 56.0, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C18H18F3N2O2 351.1315

[M + Na]+

[M + Na]+ Calcd for C18H17F3N2NaO2 373.1134

[M − H]−

[M − H]− Calcd for C18H16F3N2O2 349.1169

Elemental analysis

Anal. Calcd for C18H17F3N2O2: C, 61.71; H, 4.89; N, 8.00.