4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 806251
• Molecular Formular: C13H19ClFNO
• Molecular Mass: 259.7474632
• Monoisotopic Mass: 259.11392013
• SMILES: Cl.C1(CCC(CC1)(c1ccc(cc1)F)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H18FNO.ClH/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13;/h1-4,12,16H,5-9,15H2;1H
• InChIKey: WXAMAFWKIJGQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-4-(4-fluorophenyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-(AMINOMETHYL)-4-(4-FLUOROPHENYL)CYCLOHEXANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2299767
• LogD (pH = 7.4): -0.2804618
• Log P: 1.7566127
• Molar Refractivity: 62.0428 cm^3
• Polarizability: 24.207243 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%