chempirical

3-Nitro-4-(trifluoromethyl)benzoic acid

C8H4F3NO4CAS 116965-16-3235.12 g/mol

Open in Covalent MOL file
OHON+OO−FFF
Alkyl halideCarboxylic acidNitro

Properties

Molecular formula
C8H4F3NO4
Molar mass
235.12 g/mol
Exact mass
235.0092 Da
logP
2.31Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
116965-16-3
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(F)(F)F
InChIKey
NIWGMOJIGTUDFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)

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Work with 3-Nitro-4-(trifluoromethyl)benzoic 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

3,4-Dinitrobenzoic acid528-45-067 % similar 3-Bromo-4-nitrobenzoic acid101420-81-964 % similar 4-Fluoro-3-nitrobenzoic acid453-71-464 % similar Nitroterephthalic acid610-29-763 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-062 % similar 4-Chloro-3-nitrobenzoic acid96-99-162 % similar 4-Amino-3-nitrobenzoic acid1588-83-660 % similar 3-Fluoro-4-nitrobenzoic acid403-21-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitro-2-(trifluoromethyl)benzoic acid320-37-6 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-3 Trifluoroacetic acid p-nitrophenyl ester658-78-6

Elsewhere

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