N-tert-butyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49402
• Molecular Formular: C10H12ClF3N2
• Molecular Mass: 252.6638896
• Monoisotopic Mass: 252.06411073
• SMILES: C(c1cc(c(nc1)NC(C)(C)C)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C10H12ClF3N2/c1-9(2,3)16-8-7(11)4-6(5-15-8)10(12,13)14/h4-5H,1-3H3,(H,15,16)
• InChIKey: VWVXWGRBSRLTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-tert-butyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-(tert-Butyl)-3-chloro-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562434
• PubChem SID: 162054165
• PubChem CID: 53410760

CALCULATED PROPERTIES

• Acid pKa: 18.14489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3523998
• LogD (pH = 7.4): 3.3585825
• Log P: 3.358662
• Molar Refractivity: 58.9925 cm^3
• Polarizability: 21.055553 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false