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

• ChemBase ID: 49791
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: C(c1cc(c(nc1)NCCCOCC)Cl)(F)(F)F
• Canonical SMILES: CCOCCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H14ClF3N2O/c1-2-18-5-3-4-16-10-9(12)6-8(7-17-10)11(13,14)15/h6-7H,2-5H2,1H3,(H,16,17)
• InChIKey: CRVHMOINGNXXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-ethoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(3-ethoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-(3-ethoxypropyl)-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11125397
• PubChem SID: 162054554
• PubChem CID: 29792855

CALCULATED PROPERTIES

• Acid pKa: 19.162687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6674106
• LogD (pH = 7.4): 2.6744044
• Log P: 2.6744945
• Molar Refractivity: 65.8444 cm^3
• Polarizability: 23.634804 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false