(3-amino-1,1,1-trifluoropropan-2-yl)(benzyl)propylamine

• ChemBase ID: 270640
• Molecular Formular: C13H19F3N2
• Molecular Mass: 260.2985696
• Monoisotopic Mass: 260.15003328
• SMILES: C(C(N(Cc1ccccc1)CCC)CN)(F)(F)F
• Canonical SMILES: CCCN(C(C(F)(F)F)CN)Cc1ccccc1
• InChI: InChI=1S/C13H19F3N2/c1-2-8-18(12(9-17)13(14,15)16)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17H2,1H3
• InChIKey: ZYLHVDLMXXBRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-1,1,1-trifluoropropan-2-yl)(benzyl)propylamine
• IUPAC Traditional name: (3-amino-1,1,1-trifluoropropan-2-yl)(benzyl)propylamine
• Synonyms: (3-amino-1,1,1-trifluoropropan-2-yl)(benzyl)propylamine

Database IDs

• MDL Number: MFCD12047147
• PubChem SID: 164326550
• PubChem CID: 43752750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.079454616
• LogD (pH = 7.4): 1.3081878
• Log P: 3.0118525
• Molar Refractivity: 66.9434 cm^3
• Polarizability: 25.414263 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.514

Product Information

• Purity: 95%