(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806952
• Molecular Formular: C12H16F3N
• Molecular Mass: 231.2573496
• Monoisotopic Mass: 231.12348418
• SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16F3N/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7,10H,16H2,1-3H3/t10-/m1/s1
• InChIKey: WBVVOROITVUGEO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (1R)-1-[4-(TERT-BUTYL)PHENYL]-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5705612
• LogD (pH = 7.4): 3.6577015
• Log P: 3.6589339
• Molar Refractivity: 58.3176 cm^3
• Polarizability: 21.985022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%