[3-(1H-indol-1-yl)propyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase ID: 695024
• Molecular Formular: C15H19F3N2
• Molecular Mass: 284.3199696
• Monoisotopic Mass: 284.15003328
• SMILES: n1(ccc2c1cccc2)CCCNC(CC(F)(F)F)C
• Canonical SMILES: CC(CC(F)(F)F)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C15H19F3N2/c1-12(11-15(16,17)18)19-8-4-9-20-10-7-13-5-2-3-6-14(13)20/h2-3,5-7,10,12,19H,4,8-9,11H2,1H3
• InChIKey: KCUMSQDWKIEMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-indol-1-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC Traditional name: [3-(indol-1-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• Synonyms: 4,4,4-trifluoro-N-[3-(1H-indol-1-yl)propyl]butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12919396
• LogD (pH = 7.4): 1.3062965
• Log P: 3.4119592
• Molar Refractivity: 73.9517 cm^3
• Polarizability: 28.954441 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.18
• LOG S: -2.98
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 6