4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 154838
• Molecular Formular: C14H14F3NO
• Molecular Mass: 269.2622696
• Monoisotopic Mass: 269.10274873
• SMILES: c1cc(c(cc1[C@H]1CCCC[C@H]1O)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
• InChIKey: MENRRRXHFQYXDW-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-((1R,2R)-2-Hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile; PF-998425

Database IDs

• CAS Number: 1076225-27-8
• MDL Number: MFCD17215970
• PubChem SID: 162248976
• PubChem CID: 25093231

CALCULATED PROPERTIES

• Acid pKa: 14.816207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5134149
• LogD (pH = 7.4): 3.5134149
• Log P: 3.5134149
• Molar Refractivity: 65.5374 cm^3
• Polarizability: 24.117641 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H14F3NO

DETAILS

Sigma Aldrich - PZ0131

Biochem/physiol Actions
PF-998425 is a novel, nonsteroidal androgen receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.