2-(2,2,2-trifluoroethoxy)pyridin-4-amine

• ChemBase ID: 247159
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: C(COc1cc(N)ccn1)(F)(F)F
• Canonical SMILES: FC(COc1nccc(c1)N)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)4-13-6-3-5(11)1-2-12-6/h1-3H,4H2,(H2,11,12)
• InChIKey: FIEMTHIQXMLNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyridin-4-amine
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyridin-4-amine
• Synonyms: 2-(2,2,2-trifluoroethoxy)pyridin-4-amine

Database IDs

• MDL Number: MFCD16084388
• PubChem SID: 164303069
• PubChem CID: 57516331

CALCULATED PROPERTIES

• Acid pKa: 19.825502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27991205
• LogD (pH = 7.4): 1.2444834
• Log P: 1.31853
• Molar Refractivity: 40.8283 cm^3
• Polarizability: 14.469031 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%