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

• ChemBase ID: 277576
• Molecular Formular: C10H13ClF3N
• Molecular Mass: 239.6651296
• Monoisotopic Mass: 239.06886176
• SMILES: C(c1cc(C(CN)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: NCC(c1cccc(c1)C(F)(F)F)C.Cl
• InChI: InChI=1S/C10H12F3N.ClH/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13;/h2-5,7H,6,14H2,1H3;1H
• InChIKey: VSBGLGYGCYTUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982393
• PubChem SID: 164333486
• PubChem CID: 54594670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37887052
• LogD (pH = 7.4): 0.33351007
• Log P: 2.6304967
• Molar Refractivity: 49.7317 cm^3
• Polarizability: 18.338394 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%