(1R)-2,2,2-trifluoro-1-(4-pentylphenyl)ethan-1-amine

• ChemBase ID: 806959
• Molecular Formular: C13H18F3N
• Molecular Mass: 245.2839296
• Monoisotopic Mass: 245.13913424
• SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)[C@H](C(F)(F)F)N
• InChI: InChI=1S/C13H18F3N/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)13(14,15)16/h6-9,12H,2-5,17H2,1H3/t12-/m1/s1
• InChIKey: LCQBQZDWOSWQPP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2,2,2-trifluoro-1-(4-pentylphenyl)ethan-1-amine
• IUPAC Traditional name: (1R)-2,2,2-trifluoro-1-(4-pentylphenyl)ethanamine
• Synonyms: (1R)-2,2,2-TRIFLUORO-1-(4-PENTYLPHENYL)ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3161445
• LogD (pH = 7.4): 4.404325
• Log P: 4.405574
• Molar Refractivity: 63.0969 cm^3
• Polarizability: 23.809917 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%