(1R)-2,2,2-trifluoro-1-(phenanthren-9-yl)ethan-1-amine

• ChemBase ID: 807051
• Molecular Formular: C16H12F3N
• Molecular Mass: 275.2683896
• Monoisotopic Mass: 275.09218405
• SMILES: N[C@@H](C(F)(F)F)c1c2c(cccc2)c2c(c1)cccc2
• Canonical SMILES: N[C@@H](C(F)(F)F)c1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H12F3N/c17-16(18,19)15(20)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H,20H2/t15-/m1/s1
• InChIKey: UDJBRQLFCMCWQM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2,2,2-trifluoro-1-(phenanthren-9-yl)ethan-1-amine
• IUPAC Traditional name: (1R)-2,2,2-trifluoro-1-(phenanthren-9-yl)ethanamine
• Synonyms: (R)-2,2,2-TRIFLUORO-1-PHENANTHREN-9-YL-ETHYLAMINE

Database IDs

• CAS Number: 843608-59-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.994119
• LogD (pH = 7.4): 4.091438
• Log P: 4.092831
• Molar Refractivity: 72.5521 cm^3
• Polarizability: 29.590202 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%