chempirical

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

C8H3ClF4O2CAS 129931-45-9242.55 g/mol

Open in Covalent MOL file
OHOFClFFF
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H3ClF4O2
Molar mass
242.55 g/mol
Exact mass
241.9758 Da
logP
3.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
129931-45-9
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Cl)C(F)(F)F
InChIKey
UINXNXRHKMRASA-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF4O2/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H,14,15)

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

Work with 3-Chloro-2-fluoro-5-(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-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride261763-03-567 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-764 % similar 3,5-Dichloro-4-fluorobenzotrifluoride77227-81-759 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-754 % similar 3-Chloro-4,5-difluorobenzotrifluoride77227-99-753 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-751 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-650 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-850 % similar

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

Elsewhere

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