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

• ChemBase ID: 47663
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2/c1-9-4-2-3-7-18(9)12-6-5-10(8-11(12)17)13(14,15)16/h5-6,8-9H,2-4,7,17H2,1H3
• InChIKey: DARADDOCGJKKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047962
• PubChem SID: 162052426
• PubChem CID: 16775528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3457873
• LogD (pH = 7.4): 3.3964674
• Log P: 3.3971534
• Molar Refractivity: 67.7215 cm^3
• Polarizability: 23.973106 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