1-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine hydrochloride

• ChemBase ID: 247697
• Molecular Formular: C10H11ClF3N
• Molecular Mass: 237.6492496
• Monoisotopic Mass: 237.0532117
• SMILES: C(c1cc(C(C=C)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: C=CC(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C10H10F3N.ClH/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13;/h2-6,9H,1,14H2;1H
• InChIKey: QLERDLVRZIMGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine hydrochloride
• Synonyms: 1-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine hydrochloride

Database IDs

• PubChem SID: 164303607
• PubChem CID: 71758284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.15510067
• LogD (pH = 7.4): 1.1050384
• Log P: 2.7678797
• Molar Refractivity: 49.338 cm^3
• Polarizability: 18.153542 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%