(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase ID: 525120
• Molecular Formular: C14H20F3NOS
• Molecular Mass: 307.3749096
• Monoisotopic Mass: 307.12176993
• SMILES: C(F)(F)(F)CCCN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: FC(CCCN(Cc1cscc1)CC1CCCO1)(F)F
• InChI: InChI=1S/C14H20F3NOS/c15-14(16,17)5-2-6-18(9-12-4-8-20-11-12)10-13-3-1-7-19-13/h4,8,11,13H,1-3,5-7,9-10H2
• InChIKey: VLKUXFMSEDWAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• Synonyms: (tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)(4,4,4-trifluorobutyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.475742
• LogD (pH = 7.4): 2.1096952
• Log P: 3.6277342
• Molar Refractivity: 74.6181 cm^3
• Polarizability: 28.164045 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.3
• LOG S: -3.25
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7