3-chloro-N-(furan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49687
• Molecular Formular: C11H8ClF3N2O
• Molecular Mass: 276.6422296
• Monoisotopic Mass: 276.02772523
• SMILES: C(c1cc(c(nc1)NCc1occc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCc1ccco1)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-6-8-2-1-3-18-8/h1-5H,6H2,(H,16,17)
• InChIKey: LMMVHEYSRJTICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(furan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(furan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD11118706
• PubChem SID: 162054450
• PubChem CID: 29047923

CALCULATED PROPERTIES

• Acid pKa: 16.239502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.083309
• LogD (pH = 7.4): 3.0893445
• Log P: 3.089422
• Molar Refractivity: 62.1904 cm^3
• Polarizability: 22.093576 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false