(R)-Bicalutamide

C₁₈H₁₄F₄N₂O₄SCAS 113299-40-4430.37 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Amide Aryl halide Nitrile Sulfone

Properties

Molecular formula: C₁₈H₁₄F₄N₂O₄S
Molar mass: 430.37 g/mol
Exact mass: 430.0610 Da
logP: 2.88Crippen estimate
Polar surface area: 107.3 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation88.4% of notifiers
H319 Causes serious eye irritation88.4% of notifiers
H335 May cause respiratory irritation87.7% of notifiers
H351 Suspected of causing cancer10.1% of notifiers

Aggregated from 138 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

113299-40-4

SMILES

C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

InChIKey

LKJPYSCBVHEWIU-KRWDZBQOSA-N

InChI

InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1

Weigh it out

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Work with (R)-Bicalutamide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bicalutamide90357-06-5Stereo not defined

Similar compounds

Ostarine(mk-2866)1202044-20-958 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide90356-78-846 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-642 % similar MK 2866841205-47-837 % similar (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide1010396-29-836 % similar 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-735 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-335 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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