1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-amine

• ChemBase ID: 286077
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(C(Cc1ncccc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7(12)5-6-3-1-2-4-13-6/h1-4,7H,5,12H2
• InChIKey: FSSOCHWJZUSKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-amine
• IUPAC Traditional name: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-amine
• Synonyms: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-amine

Database IDs

• MDL Number: MFCD11178764
• PubChem SID: 180671608
• PubChem CID: 43139092

CALCULATED PROPERTIES

• Acid pKa: 18.816477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0844649
• LogD (pH = 7.4): 1.2128195
• Log P: 1.2146897
• Molar Refractivity: 41.672 cm^3
• Polarizability: 15.741461 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%