rel-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 816209
• Molecular Formular: C14H15FO3
• Molecular Mass: 250.2655032
• Monoisotopic Mass: 250.10052256
• SMILES: [C@@H]1([C@H](CCCC1)C(=O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: RCCIJJKDNJBQIL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
• Synonyms: CIS-2-(4-FLUOROBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID

Database IDs

• CAS Number: 154810-33-0

CALCULATED PROPERTIES

• Acid pKa: 3.99148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4921787
• LogD (pH = 7.4): -0.15409443
• Log P: 3.009842
• Molar Refractivity: 64.1193 cm^3
• Polarizability: 24.609064 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%