3-chloro-N-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 50049
• Molecular Formular: C12H14ClF3N2O
• Molecular Mass: 294.7005696
• Monoisotopic Mass: 294.07467542
• SMILES: C(c1cc(c(nc1)NCC1CCOCC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCC1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H14ClF3N2O/c13-10-5-9(12(14,15)16)7-18-11(10)17-6-8-1-3-19-4-2-8/h5,7-8H,1-4,6H2,(H,17,18)
• InChIKey: ZPUFULGLOWCQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-(tetrahydro-2H-pyran-4-ylmethyl)-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562855
• PubChem SID: 162054812
• PubChem CID: 53409743

CALCULATED PROPERTIES

• Acid pKa: 19.098412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7194355
• LogD (pH = 7.4): 2.7263994
• Log P: 2.726489
• Molar Refractivity: 68.4804 cm^3
• Polarizability: 24.74625 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