2-{4-[(3-chloro-5-fluorophenyl)methyl]morpholin-2-yl}ethan-1-ol

• ChemBase ID: 557940
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: N1(Cc2cc(cc(c2)F)Cl)CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C13H17ClFNO2/c14-11-5-10(6-12(15)7-11)8-16-2-4-18-13(9-16)1-3-17/h5-7,13,17H,1-4,8-9H2
• InChIKey: AELZJPXTYMIPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-chloro-5-fluorophenyl)methyl]morpholin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3-chloro-5-fluorophenyl)methyl]morpholin-2-yl}ethanol
• Synonyms: 2-[4-(3-chloro-5-fluorobenzyl)morpholin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8879385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5699354
• LogD (pH = 7.4): 1.8670399
• Log P: 1.8725135
• Molar Refractivity: 69.5243 cm^3
• Polarizability: 26.910648 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -0.93
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4