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

• ChemBase ID: 260045
• Molecular Formular: C12H16F3N
• Molecular Mass: 231.2573496
• Monoisotopic Mass: 231.12348418
• SMILES: C(C(c1ccc(C(C)(C)C)cc1)N)(F)(F)F
• Canonical SMILES: NC(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
• InChIKey: WBVVOROITVUGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886369-21-7
• MDL Number: MFCD07374661
• PubChem SID: 164315955
• PubChem CID: 43198115

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

Physical Property

• Hydrophobicity(logP): 3.988

Product Information

• Purity: 95%; 98%