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

• ChemBase ID: 42812
• Molecular Formular: C9H8ClF3N2
• Molecular Mass: 236.6214296
• Monoisotopic Mass: 236.03281061
• SMILES: C(c1cc(c(nc1)NC1CC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NC1CC1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2/c10-7-3-5(9(11,12)13)4-14-8(7)15-6-1-2-6/h3-4,6H,1-2H2,(H,14,15)
• InChIKey: TZSCHGJUVRRQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylamine; 3-Chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine; N-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]cyclopropylamine; 3-Chloro-2-(cyclopropylamino)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11117304
• PubChem SID: 162047575
• PubChem CID: 29031773

CALCULATED PROPERTIES

• Acid pKa: 18.413675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.763683
• LogD (pH = 7.4): 2.770183
• Log P: 2.7702668
• Molar Refractivity: 52.3981 cm^3
• Polarizability: 18.579872 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 50 °C; 49-50°C

Safety Information

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

Product Information

• Purity: >95%