N-(3-aminopropyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 256483
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: C(c1cnc(NCCCN)cc1)(F)(F)F
• Canonical SMILES: NCCCNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3/c10-9(11,12)7-2-3-8(15-6-7)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,14,15)
• InChIKey: IVDLNVVMUHDZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(3-aminopropyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-(3-aminopropyl)-N-[5-(trifluoromethyl)pyridin-2-yl]amine

Database IDs

• MDL Number: MFCD06634085
• PubChem SID: 164312393
• PubChem CID: 2987976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.317202
• LogD (pH = 7.4): -1.3661361
• Log P: 0.9636335
• Molar Refractivity: 53.1973 cm^3
• Polarizability: 18.772894 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%