(1r,4r)-4-[(2-fluoro-6-nitrophenyl)amino]cyclohexan-1-ol

• ChemBase ID: 288753
• Molecular Formular: C12H15FN2O3
• Molecular Mass: 254.2575032
• Monoisotopic Mass: 254.10667057
• SMILES: O[C@H]1CC[C@H](Nc2c([N+](=O)[O-])cccc2F)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H15FN2O3/c13-10-2-1-3-11(15(17)18)12(10)14-8-4-6-9(16)7-5-8/h1-3,8-9,14,16H,4-7H2/t8-,9-
• InChIKey: DOCJRGFQFWNBLW-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-fluoro-6-nitrophenyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[(2-fluoro-6-nitrophenyl)amino]cyclohexan-1-ol
• Synonyms: (1R,4R)-4-((2-Fluoro-6-nitrophenyl)amino)cyclohexanol

Database IDs

• CAS Number: 1233958-43-4
• PubChem SID: 180674284
• PubChem CID: 53255584

CALCULATED PROPERTIES

• Acid pKa: 11.427613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5912616
• LogD (pH = 7.4): 2.5912232
• Log P: 2.591262
• Molar Refractivity: 65.4724 cm^3
• Polarizability: 24.043352 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%