5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine

• ChemBase ID: 290372
• Molecular Formular: C12H8F4N2
• Molecular Mass: 256.1989328
• Monoisotopic Mass: 256.06236115
• SMILES: Nc1ncc(c2ccc(F)c(C(F)(F)F)c2)cc1
• Canonical SMILES: Nc1ccc(cn1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H8F4N2/c13-10-3-1-7(5-9(10)12(14,15)16)8-2-4-11(17)18-6-8/h1-6H,(H2,17,18)
• InChIKey: SGFLDGZWLFMWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
• IUPAC Traditional name: 5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
• Synonyms: 5-(4-Fluoro-3-(trifluoromethyl)phenyl)pyridin-2-amine

Database IDs

• CAS Number: 1110656-35-3
• PubChem SID: 180675903
• PubChem CID: 25184302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3806815
• LogD (pH = 7.4): 3.1541438
• Log P: 3.1888807
• Molar Refractivity: 60.2413 cm^3
• Polarizability: 22.255123 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%