3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49210
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: C(c1cc(c(nc1)NC)Cl)(F)(F)F
• Canonical SMILES: CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c1-12-6-5(8)2-4(3-13-6)7(9,10)11/h2-3H,1H3,(H,12,13)
• InChIKey: XWCGPHUZEGMFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine; 3-Chloro-N-methyl-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• CAS Number: 89810-01-5
• MDL Number: MFCD06375956
• PubChem SID: 162053973
• PubChem CID: 2463191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2970548
• LogD (pH = 7.4): 2.304605
• Log P: 2.3047023
• Molar Refractivity: 45.1869 cm^3
• Polarizability: 15.693777 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.987

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%