2-(3-aminopropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 243795
• Molecular Formular: C9H11Cl2F3N2O
• Molecular Mass: 291.0976496
• Monoisotopic Mass: 290.020053
• SMILES: C(c1cc(c(nc1)OCCCN)Cl)(F)(F)F.Cl
• Canonical SMILES: NCCCOc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10ClF3N2O.ClH/c10-7-4-6(9(11,12)13)5-15-8(7)16-3-1-2-14;/h4-5H,1-3,14H2;1H
• InChIKey: BAYITLHZVIRZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(3-aminopropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-(3-aminopropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD22628377
• PubChem SID: 164299705
• PubChem CID: 71757347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0790961
• LogD (pH = 7.4): -0.48069012
• Log P: 1.9372288
• Molar Refractivity: 54.2715 cm^3
• Polarizability: 20.39002 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%