2-[(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amino]butan-1-ol

• ChemBase ID: 709342
• Molecular Formular: C13H20F3NOS
• Molecular Mass: 295.3642096
• Monoisotopic Mass: 295.12176993
• SMILES: C(F)(F)(F)CCCN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)CCCC(F)(F)F)CO
• InChI: InChI=1S/C13H20F3NOS/c1-2-12(9-18)17(6-3-5-13(14,15)16)8-11-4-7-19-10-11/h4,7,10,12,18H,2-3,5-6,8-9H2,1H3
• InChIKey: QFTAONOKQYVESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amino]butan-1-ol
• Synonyms: 2-[(3-thienylmethyl)(4,4,4-trifluorobutyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.087809764
• LogD (pH = 7.4): 1.4152328
• Log P: 3.4581406
• Molar Refractivity: 71.5985 cm^3
• Polarizability: 26.982458 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -2.86
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8