4-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)aniline

• ChemBase ID: 269773
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: c1(C(F)(F)F)c(N2CCC(CC2)OC)ccc(c1)N
• Canonical SMILES: COC1CCN(CC1)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H17F3N2O/c1-19-10-4-6-18(7-5-10)12-3-2-9(17)8-11(12)13(14,15)16/h2-3,8,10H,4-7,17H2,1H3
• InChIKey: FCWXYJWNGQDTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)aniline
• Synonyms: 4-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD12876461
• PubChem SID: 164325683
• PubChem CID: 50989293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9975432
• LogD (pH = 7.4): 2.0900795
• Log P: 2.0913982
• Molar Refractivity: 69.6362 cm^3
• Polarizability: 24.733063 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%