4,4,4-Trifluorocrotonamide

C₄H₄F₃NOCAS 590-76-1139.08 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide

Properties

Molecular formula: C₄H₄F₃NO
Molar mass: 139.08 g/mol
Exact mass: 139.0245 Da
logP: 0.59Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

590-76-1

SMILES

C(=C/C(F)(F)F)\C(=O)N

InChIKey

UUJWVXVMQOGZID-OWOJBTEDSA-N

InChI

InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(8)9/h1-2H,(H2,8,9)/b2-1+

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.93 (m, J = 16.8 Hz, J(H,F) = 20.0 Hz, 1H), 6.73 (m, J = 16.8 Hz, 1H), 5.80 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.8, 138.8 (q, J(C,F) = 29.0 Hz), 124.1 (q, J(C,F) = 3.0 Hz), 123.0 (q, J(C,F) = 272.0 Hz).

[M + H]+

[M + H]+ Calcd for C4H5F3NO 140.0318

[M + Na]+

[M + Na]+ Calcd for C4H4F3NNaO 162.0137

[M − H]−

[M − H]− Calcd for C4H3F3NO 138.0172

Elemental analysis

Anal. Calcd for C4H4F3NO: C, 34.54; H, 2.90; N, 10.07.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4,4,4-Trifluorocrotonamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fumaramide627-64-552 % similar 4,4,4-Trifluorocrotonic acid71027-02-648 % similar Methyl 4,4,4-trifluorocrotonate85694-31-143 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-439 % similar Maleamic acid557-24-439 % similar 1,3,3,3-Tetrafluoropropene1645-83-638 % similar Acrylamide79-06-135 % similar Polyacrylamide9003-05-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Amino-1,1,1-trifluoro-3-buten-2-one184848-89-3 3,3,3-Trifluoro-2-hydroxy-2-methylpropanenitrile335-08-0

Elsewhere

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