5-(4-Fluorophenyl)-1,3-cyclohexanedione

C₁₂H₁₁FO₂CAS 55579-72-1206.22 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₁₂H₁₁FO₂
Molar mass: 206.22 g/mol
Exact mass: 206.0743 Da
logP: 2.23Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

55579-72-1

SMILES

O=C1CC(=O)CC(c2ccc(F)cc2)C1

InChIKey

LBTLJACXBCUFEF-UHFFFAOYSA-N

InChI

InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2

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

Names and synonyms

2 names

1,3-Cyclohexanedione, 5-(4-fluorophenyl)-
5-(4-Fluorophenyl)cyclohexane-1,3-dione

Work with 5-(4-Fluorophenyl)-1,3-cyclohexanedione

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

5-Phenylcyclohexane-1,3-dione493-72-163 % similar (R)-4-Amino-3-(4-fluorophenyl)butanoic acid741217-33-449 % similar (S)-4-Amino-3-(4-fluorophenyl)butanoic acid747371-90-049 % similar 5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione175136-88-645 % similar 5-(2-Furyl)cyclohexane-1,3-dione1774-11-444 % similar 4-(4-Fluorophenyl)piperidine37656-48-744 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-844 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Fluoro-2-methylindene-3-acetic acid32004-66-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook