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

• ChemBase ID: 47672
• Molecular Formular: C14H19F3N2
• Molecular Mass: 272.3092696
• Monoisotopic Mass: 272.15003328
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3
• InChIKey: XSMQCEWYJRYLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12626300
• PubChem SID: 162052435
• PubChem CID: 17605619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.84574
• LogD (pH = 7.4): 3.918662
• Log P: 3.9196758
• Molar Refractivity: 72.2455 cm^3
• Polarizability: 25.792343 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false