6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine

• ChemBase ID: 267423
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C(C1CN=C(CC1)OC)(F)(F)F
• Canonical SMILES: COC1=NCC(CC1)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h5H,2-4H2,1H3
• InChIKey: TZUAWIBCIKFDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)-3,4,5,6-tetrahydropyridine
• Synonyms: 6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine

Database IDs

• MDL Number: MFCD08444615
• PubChem SID: 164323333
• PubChem CID: 16228089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4345812
• LogD (pH = 7.4): 1.4364113
• Log P: 1.4364346
• Molar Refractivity: 37.3843 cm^3
• Polarizability: 13.841127 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.106

Product Information

• Purity: 95%