2-{[1-(2-fluorophenyl)propan-2-yl]amino}hexan-1-ol

• ChemBase ID: 673417
• Molecular Formular: C15H24FNO
• Molecular Mass: 253.3555632
• Monoisotopic Mass: 253.18419261
• SMILES: c1(CC(NC(CO)CCCC)C)c(F)cccc1
• Canonical SMILES: CCCCC(NC(Cc1ccccc1F)C)CO
• InChI: InChI=1S/C15H24FNO/c1-3-4-8-14(11-18)17-12(2)10-13-7-5-6-9-15(13)16/h5-7,9,12,14,17-18H,3-4,8,10-11H2,1-2H3
• InChIKey: XPHCFNKAXSXPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-fluorophenyl)propan-2-yl]amino}hexan-1-ol
• IUPAC Traditional name: 2-{[1-(2-fluorophenyl)propan-2-yl]amino}hexan-1-ol
• Synonyms: 2-{[2-(2-fluorophenyl)-1-methylethyl]amino}-1-hexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31938365
• LogD (pH = 7.4): 1.2477005
• Log P: 3.5176656
• Molar Refractivity: 73.1333 cm^3
• Polarizability: 28.619377 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.45
• LOG S: -2.99
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8