{2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine

• ChemBase ID: 258784
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: C(c1c(Oc2nccc(c2)CN)cccc1)(F)(F)F
• Canonical SMILES: NCc1ccnc(c1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-3-1-2-4-11(10)19-12-7-9(8-17)5-6-18-12/h1-7H,8,17H2
• InChIKey: AJQSGEUUHKBUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine
• IUPAC Traditional name: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine
• Synonyms: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine

Database IDs

• MDL Number: MFCD09728061
• PubChem SID: 164314694
• PubChem CID: 16781362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08865717
• LogD (pH = 7.4): 1.1019458
• Log P: 2.853935
• Molar Refractivity: 64.9025 cm^3
• Polarizability: 24.183035 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%