4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase ID: 20189
• Molecular Formular: C14H21Cl2F3N2O
• Molecular Mass: 361.2305496
• Monoisotopic Mass: 360.09830332
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCN1CCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C14H19F3N2O.2ClH/c15-14(16,17)12-10-11(18)4-5-13(12)20-9-8-19-6-2-1-3-7-19;;/h4-5,10H,1-3,6-9,18H2;2*1H
• InChIKey: VNSWNPCQGJCFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride
• Synonyms: 4-[2-(1-Piperidinyl)ethoxy]-3-(trifluoromethyl)-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506377
• PubChem SID: 160983496
• PubChem CID: 46735583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2917387
• LogD (pH = 7.4): 1.4267168
• Log P: 2.7335076
• Molar Refractivity: 73.3564 cm^3
• Polarizability: 26.889519 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false