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

• ChemBase ID: 95342
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: n1c(ccc(c1)N)Oc1cccc(c1)C(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)8-2-1-3-10(6-8)18-11-5-4-9(16)7-17-11/h1-7H,16H2
• InChIKey: IBYWYLYPBYMDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00052795
• PubChem SID: 162081992
• PubChem CID: 2779608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8989282
• LogD (pH = 7.4): 2.8992367
• Log P: 2.8992407
• Molar Refractivity: 61.1295 cm^3
• Polarizability: 22.020578 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true