N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine

C₇H₁₁F₆NCAS 309-88-6223.16 g/mol

Open in Covalent MOL file

Alkyl halide Tertiary amine

Properties

Molecular formula: C₇H₁₁F₆N
Molar mass: 223.16 g/mol
Exact mass: 223.0796 Da
logP: 2.82Crippen estimate
Polar surface area: 3.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor89.6% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

309-88-6

SMILES

CCN(CC)C(C(C(F)(F)F)F)(F)F

InChIKey

BNTFCVMJHBNJAR-UHFFFAOYSA-N

InChI

InChI=1S/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.17 (m, J(H,F) = 47.0, 9.0 Hz, 1H), 2.45 (q, J = 7.0 Hz, 4H), 1.03 (t, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 125.5 (qdt, J(C,F) = 272.0, 20.0, 3.0 Hz), 120.0 (tdq, J(C,F) = 240.0, 20.0, 3.0 Hz), 101.9 (m, J(C,F) = 168.0, 29.0 Hz), 49.2 (t, J(C,F) = 3.0 Hz), 13.7.

[M + H]+

[M + H]+ Calcd for C7H12F6N 224.0868

[M + Na]+

[M + Na]+ Calcd for C7H11F6NNa 246.0688

[M − H]−

[M − H]− Calcd for C7H10F6N 222.0723

Elemental analysis

Anal. Calcd for C7H11F6N: C, 37.68; H, 4.97; N, 6.28.