5-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 68519
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1c(cc(cn1)C(F)(F)F)N
• Canonical SMILES: FC(c1cncc(c1)N)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)4-1-5(10)3-11-2-4/h1-3H,10H2
• InChIKey: NJFRBMFEAGFNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 5-(trifluoromethyl)pyridin-3-amine
• Synonyms: 5-(Trifluoromethyl)-3-aminopyridine

Database IDs

• CAS Number: 112110-07-3
• MDL Number: MFCD00128900
• PubChem SID: 162034250
• PubChem CID: 14051936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7551282
• LogD (pH = 7.4): 0.8038291
• Log P: 0.80449593
• Molar Refractivity: 34.5752 cm^3
• Polarizability: 11.895878 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%