3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 48370
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: C(c1cc(c(nc1)N(C)C)Cl)(F)(F)F
• Canonical SMILES: CN(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C8H8ClF3N2/c1-14(2)7-6(9)3-5(4-13-7)8(10,11)12/h3-4H,1-2H3
• InChIKey: RXUQWDZDFAFXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561831
• PubChem SID: 162053133
• PubChem CID: 14933767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.934575
• LogD (pH = 7.4): 2.9398997
• Log P: 2.9399679
• Molar Refractivity: 49.4217 cm^3
• Polarizability: 17.472645 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false