2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}ethan-1-ol

• ChemBase ID: 41103
• Molecular Formular: C9H10ClF3N2O
• Molecular Mass: 254.6367096
• Monoisotopic Mass: 254.04337529
• SMILES: c1(cnc(c(c1)Cl)N(C)CCO)C(F)(F)F
• Canonical SMILES: OCCN(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C9H10ClF3N2O/c1-15(2-3-16)8-7(10)4-6(5-14-8)9(11,12)13/h4-5,16H,2-3H2,1H3
• InChIKey: BCJHSVQNFZKIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}ethanol
• Synonyms: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-1-ethanol; 2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-(methyl)amino]-1-ethanol; 2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]ethan-1-ol

Database IDs

• CAS Number: 263387-09-3
• MDL Number: MFCD01765376
• PubChem SID: 162045866
• PubChem CID: 2781871

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.577109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2451115
• LogD (pH = 7.4): 2.2498057
• Log P: 2.249866
• Molar Refractivity: 55.714 cm^3
• Polarizability: 19.98766 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Boiling Point: 90 - 92 °C @ 0.05mm Hg; 90-92°C/0.05mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%