[5-(trifluoromethoxy)pyridin-3-yl]methanamine

• ChemBase ID: 815400
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: C(N)c1cncc(c1)OC(F)(F)F
• Canonical SMILES: NCc1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)13-6-1-5(2-11)3-12-4-6/h1,3-4H,2,11H2
• InChIKey: UECSHQFPKJKSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethoxy)pyridin-3-yl]methanamine
• Synonyms: (5-(trifluoromethoxy)pyridin-3-yl)methanamine

Database IDs

• CAS Number: 1060815-06-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.603678
• LogD (pH = 7.4): -0.32084018
• Log P: 1.3124534
• Molar Refractivity: 35.4448 cm^3
• Polarizability: 14.797123 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%