2-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 47664
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2/c1-9-3-2-6-18(8-9)12-5-4-10(7-11(12)17)13(14,15)16/h4-5,7,9H,2-3,6,8,17H2,1H3
• InChIKey: IOGJSNXLAMOEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Methyl-1-piperidinyl)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08699404
• PubChem SID: 162052427
• PubChem CID: 16771370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2717934
• LogD (pH = 7.4): 3.34454
• Log P: 3.3455513
• Molar Refractivity: 67.7743 cm^3
• Polarizability: 23.973223 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false