4-fluoro-2-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}phenol

• ChemBase ID: 505760
• Molecular Formular: C14H16FNO2S
• Molecular Mass: 281.3457432
• Monoisotopic Mass: 281.08857798
• SMILES: c1(CN(Cc2sccc2)CCO)c(ccc(c1)F)O
• Canonical SMILES: OCCN(Cc1cc(F)ccc1O)Cc1cccs1
• InChI: InChI=1S/C14H16FNO2S/c15-12-3-4-14(18)11(8-12)9-16(5-6-17)10-13-2-1-7-19-13/h1-4,7-8,17-18H,5-6,9-10H2
• InChIKey: QOSWDUCNQLYNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 4-fluoro-2-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}phenol
• Synonyms: 4-fluoro-2-{[(2-hydroxyethyl)(2-thienylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.869784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.054481693
• LogD (pH = 7.4): 1.6332763
• Log P: 1.9640495
• Molar Refractivity: 74.5928 cm^3
• Polarizability: 28.37278 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -2.19