2-Methyl-6-(trifluoromethyl)pyridin-3-amine

C₇H₇F₃N₂CAS 383907-17-3176.14 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine

Properties

Molecular formula: C₇H₇F₃N₂
Molar mass: 176.14 g/mol
Exact mass: 176.0561 Da
logP: 1.99Crippen estimate
Polar surface area: 38.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

383907-17-3

SMILES

Cc1nc(C(F)(F)F)ccc1N

InChIKey

FUJKUIAVFVGTGS-UHFFFAOYSA-N

InChI

InChI=1S/C7H7F3N2/c1-4-5(11)2-3-6(12-4)7(8,9)10/h2-3H,11H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.15 (d, J = 7.7 Hz, 1H), 6.96 (d, J = 7.7 Hz, 1H), 3.60 (br s, 2H), 2.55 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 146.2, 146.1, 142.4 (q, J(C,F) = 32.5 Hz), 124.3 (q, J(C,F) = 272.0 Hz), 122.9, 118.6 (q, J(C,F) = 3.8 Hz), 23.2.

[M + H]+

[M + H]+ Calcd for C7H8F3N2 177.0634

[M + Na]+

[M + Na]+ Calcd for C7H7F3N2Na 199.0454

[M − H]−

[M − H]− Calcd for C7H6F3N2 175.0489

Elemental analysis

Anal. Calcd for C7H7F3N2: C, 47.73; H, 4.01; N, 15.90.