{2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride

• ChemBase ID: 25043
• Molecular Formular: C13H13Cl2F3N2O
• Molecular Mass: 341.1563296
• Monoisotopic Mass: 340.03570307
• SMILES: C(c1cc(Oc2c(CN)cccn2)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: NCc1cccnc1Oc1cccc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C13H11F3N2O.2ClH/c14-13(15,16)10-4-1-5-11(7-10)19-12-9(8-17)3-2-6-18-12;;/h1-7H,8,17H2;2*1H
• InChIKey: QVGSHACNNMNKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride
• IUPAC Traditional name: {2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine dihydrochloride
• Synonyms: {2-[3-(Trifluoromethyl)phenoxy]pyridin-3-yl}methylamine dihydrochloride

Database IDs

• MDL Number: MFCD18803479
• PubChem SID: 160988350
• PubChem CID: 56924268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.008928648
• LogD (pH = 7.4): 1.448459
• Log P: 2.853935
• Molar Refractivity: 64.9025 cm^3
• Polarizability: 24.182737 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false