3-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 41623
• Molecular Formular: C9H8ClF3N2
• Molecular Mass: 236.6214296
• Monoisotopic Mass: 236.03281061
• SMILES: c1(cnc(c(c1)Cl)NCC=C)C(F)(F)F
• Canonical SMILES: C=CCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2/c1-2-3-14-8-7(10)4-6(5-15-8)9(11,12)13/h2,4-5H,1,3H2,(H,14,15)
• InChIKey: DSLCJFVLPZHUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-Allyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine; N-Allyl-3-chloro-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD00664527
• PubChem SID: 162046386
• PubChem CID: 2783046

CALCULATED PROPERTIES

• Acid pKa: 17.986883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.029472
• LogD (pH = 7.4): 3.0358698
• Log P: 3.035952
• Molar Refractivity: 54.3496 cm^3
• Polarizability: 19.004082 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%