6-(2,2,2-trifluoroethoxy)pyridin-3-amine

• ChemBase ID: 258250
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: C(COc1ncc(N)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)4-13-6-2-1-5(11)3-12-6/h1-3H,4,11H2
• InChIKey: OJCXGRPKFISGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridin-3-amine
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridin-3-amine
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridin-3-amine; 6-(2,2,2-Trifluoro-ethoxy)-pyridin-3-ylamine

Database IDs

• CAS Number: 72617-82-4; 57946-61-9
• MDL Number: MFCD04111379
• PubChem SID: 164314160
• PubChem CID: 543156

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3161191
• LogD (pH = 7.4): 1.3184994
• Log P: 1.31853
• Molar Refractivity: 40.8283 cm^3
• Polarizability: 14.4721 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%