4,4,4-Trifluoro-2-methylbutanoic acid

C5H7F3O2CAS 99783-23-0156.10 g/mol

Open in Covalent MOL file
FFFOHO
Alkyl halideCarboxylic acid

Properties

Molecular formula
C5H7F3O2
Molar mass
156.10 g/mol
Exact mass
156.0398 Da
logP
1.66Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number
99783-23-0
SMILES
CC(CC(F)(F)F)C(=O)O
InChIKey
OBUKEMPWKGDRJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 2.89 (qd, J = 7.0 Hz, J(H,F) = 9.0 Hz, 2H), 2.58 (sext, J = 7.0 Hz, 1H), 1.16 (d, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 183.0, 125.5 (q, J(C,F) = 272.0 Hz), 41.0 (q, J(C,F) = 29.0 Hz), 21.3 (q, J(C,F) = 3.0 Hz), 14.6.
[M + H]+
[M + H]+ Calcd for C5H8F3O2 157.0471
[M + Na]+
[M + Na]+ Calcd for C5H7F3NaO2 179.0290
[M − H]−
[M − H]− Calcd for C5H6F3O2 155.0325
Elemental analysis
Anal. Calcd for C5H7F3O2: C, 38.47; H, 4.52.

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Names and synonyms

1 name
  • 2-Methyl-4,4,4-trifluorobutyric acid

Work with 4,4,4-Trifluoro-2-methylbutanoic acid

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

2-Amino-4,4,4-trifluorobutanoic acid15959-93-055 % similar 2-Methylbutanoic acid116-53-052 % similar (+)-2-Methylbutanoic acid1730-91-252 % similar 2-Methylbutanoic acid600-07-752 % similar beta-Aminoisobutyric acid10569-72-950 % similar 3-Aminoisobutyric acid144-90-150 % similar 3-Mercaptoisobutyric acid26473-47-250 % similar Ethyl 2-methyl-4,4,4-trifluorobutyrate136564-76-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4,4-Trifluoro-3-methylbutanoic acid348-75-4 Ethyl 3,3,3-trifluoropropionate352-23-8 Isopropyl trifluoroacetate400-38-4 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-0

Elsewhere

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