(1R)-1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807025
• Molecular Formular: C14H18F3NO2
• Molecular Mass: 289.2934296
• Monoisotopic Mass: 289.12896348
• SMILES: N[C@@H](C(F)(F)F)c1c(cccc1)CCC1OCCCO1
• Canonical SMILES: N[C@@H](C(F)(F)F)c1ccccc1CCC1OCCCO1
• InChI: InChI=1S/C14H18F3NO2/c15-14(16,17)13(18)11-5-2-1-4-10(11)6-7-12-19-8-3-9-20-12/h1-2,4-5,12-13H,3,6-9,18H2/t13-/m1/s1
• InChIKey: LICOZQQSYPPBFD-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1R)-1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethanamine
• Synonyms: (R)-1-[2-(2-[1,3]DIOXAN-2-YL-ETHYL)-PHENYL]-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.576888
• LogD (pH = 7.4): 2.660345
• Log P: 2.66152
• Molar Refractivity: 69.3627 cm^3
• Polarizability: 26.430618 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%