6-[4-(trifluoromethyl)phenoxy]pyridin-3-amine

• ChemBase ID: 270658
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: C(c1ccc(Oc2ncc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)8-1-4-10(5-2-8)18-11-6-3-9(16)7-17-11/h1-7H,16H2
• InChIKey: ISCOPRCGERKPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenoxy]pyridin-3-amine
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenoxy]pyridin-3-amine
• Synonyms: 6-[4-(trifluoromethyl)phenoxy]pyridin-3-amine

Database IDs

• MDL Number: MFCD01569828
• PubChem SID: 164326568
• PubChem CID: 2798549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8989267
• LogD (pH = 7.4): 2.8992367
• Log P: 2.8992407
• Molar Refractivity: 61.1295 cm^3
• Polarizability: 22.020494 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.299

Product Information

• Purity: 95%