4-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 12212
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1c(c(ccn1)C(F)(F)F)N
• Canonical SMILES: Nc1cnccc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-11-3-5(4)10/h1-3H,10H2
• InChIKey: DROFUWWORPKKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 4-(trifluoromethyl)pyridin-3-amine
• Synonyms: 4-(Trifluoromethyl)pyridin-3-amine; 4-(Trifluoromethyl)pyridin-3-amine; 3-Amino-alpha,alpha,alpha-trifluoro-4-picoline; 3-Amino-4-(trifluoromethyl)pyridine 97%; 3-AMINO-4-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 175204-80-5
• MDL Number: MFCD00173960
• PubChem SID: 160975519
• PubChem CID: 2735957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65045327
• LogD (pH = 7.4): 0.8020564
• Log P: 0.80449593
• Molar Refractivity: 34.5752 cm^3
• Polarizability: 11.895882 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 55-56°C
• Boiling Point: 63°C/1.5mm; 76°C/8mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%