3-(trifluoromethyl)pyridin-2-amine hydrochloride

• ChemBase ID: 288739
• Molecular Formular: C6H6ClF3N2
• Molecular Mass: 198.5734496
• Monoisotopic Mass: 198.01716054
• SMILES: Nc1ncccc1C(F)(F)F.Cl
• Canonical SMILES: Nc1ncccc1C(F)(F)F.Cl
• InChI: InChI=1S/C6H5F3N2.ClH/c7-6(8,9)4-2-1-3-11-5(4)10;/h1-3H,(H2,10,11);1H
• InChIKey: BNGQNLZJZUIPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridin-2-amine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)pyridin-2-amine hydrochloride
• Synonyms: 3-(Trifluoromethyl)pyridin-2-amine hydrochloride

Database IDs

• CAS Number: 1228879-38-6
• PubChem SID: 180674270
• PubChem CID: 57345858

CALCULATED PROPERTIES

• Acid pKa: 19.779646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90496075
• LogD (pH = 7.4): 1.3866737
• Log P: 1.3989534
• Molar Refractivity: 34.8887 cm^3
• Polarizability: 11.896307 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%