2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 248880
• Molecular Formular: C12H11ClF3N
• Molecular Mass: 261.6706496
• Monoisotopic Mass: 261.0532117
• SMILES: C(C(c1c2c(ccc1)cccc2)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C12H10F3N.ClH/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11H,16H2;1H
• InChIKey: OUTCIXNNERQAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethanamine hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164304790
• PubChem CID: 71758609

CALCULATED PROPERTIES

• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.997121
• LogD (pH = 7.4): 3.1018414
• Log P: 3.1033542
• Molar Refractivity: 56.1019 cm^3
• Polarizability: 22.124468 Å^3

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%