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

• ChemBase ID: 49635
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1cc(c(nc1)NCCCOC)Cl)(F)(F)F
• Canonical SMILES: COCCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H12ClF3N2O/c1-17-4-2-3-15-9-8(11)5-7(6-16-9)10(12,13)14/h5-6H,2-4H2,1H3,(H,15,16)
• InChIKey: DZMVTZLUGVTJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00172036
• PubChem SID: 162054398
• PubChem CID: 3315145

CALCULATED PROPERTIES

• Acid pKa: 19.162704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3106027
• LogD (pH = 7.4): 2.3175964
• Log P: 2.3176863
• Molar Refractivity: 61.0958 cm^3
• Polarizability: 21.839458 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false