2-{[2-(2-chloro-4-fluorophenyl)ethyl](propan-2-yl)amino}ethan-1-ol

• ChemBase ID: 646656
• Molecular Formular: C13H19ClFNO
• Molecular Mass: 259.7474632
• Monoisotopic Mass: 259.11392013
• SMILES: c1(cc(ccc1CCN(C(C)C)CCO)F)Cl
• Canonical SMILES: OCCN(C(C)C)CCc1ccc(cc1Cl)F
• InChI: InChI=1S/C13H19ClFNO/c1-10(2)16(7-8-17)6-5-11-3-4-12(15)9-13(11)14/h3-4,9-10,17H,5-8H2,1-2H3
• InChIKey: HLLLTUQGYALTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-chloro-4-fluorophenyl)ethyl](propan-2-yl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(2-chloro-4-fluorophenyl)ethyl](isopropyl)amino}ethanol
• Synonyms: 2-[[2-(2-chloro-4-fluorophenyl)ethyl](isopropyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27123025
• LogD (pH = 7.4): 1.1938249
• Log P: 3.0333314
• Molar Refractivity: 69.8366 cm^3
• Polarizability: 26.827206 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -1.66
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5