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

• ChemBase ID: 49713
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: C(c1cc(c(nc1)NCC1OCCC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCC1CCCO1)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-6-8-2-1-3-18-8/h4-5,8H,1-3,6H2,(H,16,17)
• InChIKey: TZDKSWHUMZCISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-(tetrahydro-2-furanylmethyl)-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11118279
• PubChem SID: 162054476
• PubChem CID: 43079526

CALCULATED PROPERTIES

• Acid pKa: 17.532717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.716583
• LogD (pH = 7.4): 2.723206
• Log P: 2.7232912
• Molar Refractivity: 63.4416 cm^3
• Polarizability: 22.949274 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false