6-{[1-(4-fluorophenyl)propan-2-yl]amino}-2-methylheptan-2-ol

• ChemBase ID: 602018
• Molecular Formular: C17H28FNO
• Molecular Mass: 281.4087232
• Monoisotopic Mass: 281.21549274
• SMILES: N(C(Cc1ccc(F)cc1)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)F)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C17H28FNO/c1-13(6-5-11-17(3,4)20)19-14(2)12-15-7-9-16(18)10-8-15/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3
• InChIKey: SLKXXSXUKFOWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(4-fluorophenyl)propan-2-yl]amino}-2-methylheptan-2-ol
• IUPAC Traditional name: 6-{[1-(4-fluorophenyl)propan-2-yl]amino}-2-methylheptan-2-ol
• Synonyms: 6-{[2-(4-fluorophenyl)-1-methylethyl]amino}-2-methyl-2-heptanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.18
• LOG S: -2.96
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.59101844
• LogD (pH = 7.4): 0.9764151
• Log P: 3.8250487
• Molar Refractivity: 82.5753 cm^3
• Polarizability: 32.302658 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.53074
• H Acceptors: 2