(1S)-1-(4-butylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806896
• Molecular Formular: C12H16F3N
• Molecular Mass: 231.2573496
• Monoisotopic Mass: 231.12348418
• SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C12H16F3N/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8,11H,2-4,16H2,1H3/t11-/m0/s1
• InChIKey: GVJTVJAGNGOIPK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-butylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-butylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (1S)-1-(4-BUTYLPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8715754
• LogD (pH = 7.4): 3.9597564
• Log P: 3.961005
• Molar Refractivity: 58.4959 cm^3
• Polarizability: 21.986404 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%