3-fluoro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 29918
• Molecular Formular: C6H4F4N2
• Molecular Mass: 180.1029728
• Monoisotopic Mass: 180.03106102
• SMILES: c1(c(cc(cn1)C(F)(F)F)F)N
• Canonical SMILES: Nc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C6H4F4N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
• InChIKey: HAVVQRHBCUBQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-3-fluoro-5-(trifluoromethyl)pyridine; 3-Fluoro-5-(trifluoromethyl)pyridine-2-amine

Database IDs

• CAS Number: 852062-17-0
• MDL Number: MFCD10699117
• PubChem SID: 160993225
• PubChem CID: 25067349

CALCULATED PROPERTIES

• Acid pKa: 18.46569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5391484
• LogD (pH = 7.4): 1.5416237
• Log P: 1.5416554
• Molar Refractivity: 35.1051 cm^3
• Polarizability: 11.857303 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%