chempirical

2,4-Dichloro-3-cyano-5-fluorobenzoic acid

C8H2Cl2FNO2CAS 117528-58-2234.01 g/mol

Open in Covalent MOL file
FClNClOHO
Aryl halideCarboxylic acidNitrile

Properties

Molecular formula
C8H2Cl2FNO2
Molar mass
234.01 g/mol
Exact mass
232.9447 Da
logP
2.70Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
117528-58-2
SMILES
C1=C(C(=C(C(=C1F)Cl)C#N)Cl)C(=O)O
InChIKey
PAJAHSZQWFSIFX-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1H,(H,13,14)

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Work with 2,4-Dichloro-3-cyano-5-fluorobenzoic 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

2,4-Dichloro-5-fluoro-3-hydroxybenzoic acid290835-84-660 % similar 3-Chloro-2,4,5-trifluorobenzoic acid101513-77-354 % similar 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-752 % similar 2,4,5-Trifluorobenzoic acid446-17-351 % similar 4-Cyano-2-fluorobenzoic acid164149-28-451 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-050 % similar 2-Chloro-3-fluorobenzoic acid102940-86-349 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-149 % similar

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

Elsewhere

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