3-fluoro-4-(trifluoromethyl)pyridine-2,5-diamine

• ChemBase ID: 12039
• Molecular Formular: C6H5F4N3
• Molecular Mass: 195.1176128
• Monoisotopic Mass: 195.04196006
• SMILES: c1(cnc(c(c1C(F)(F)F)F)N)N
• Canonical SMILES: Nc1ncc(c(c1F)C(F)(F)F)N
• InChI: InChI=1S/C6H5F4N3/c7-4-3(6(8,9)10)2(11)1-13-5(4)12/h1H,11H2,(H2,12,13)
• InChIKey: SMAJZLPBXNXMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)pyridine-2,5-diamine
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)pyridine-2,5-diamine
• Synonyms: 2,5-Diamino-3-fluoro-4-(trifluoromethyl)-pyridine; 2,5-Diamino-3-fluoro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 675602-90-1
• MDL Number: MFCD04038327
• PubChem SID: 160975346
• PubChem CID: 2758028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6886012
• LogD (pH = 7.4): 0.7124166
• Log P: 0.71272945
• Molar Refractivity: 39.8055 cm^3
• Polarizability: 13.033719 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%