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

• ChemBase ID: 267937
• Molecular Formular: C10H13ClF3N
• Molecular Mass: 239.6651296
• Monoisotopic Mass: 239.06886176
• SMILES: C(c1cc(ccc1)CCCN)(F)(F)F.Cl
• Canonical SMILES: NCCCc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H12F3N.ClH/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;/h1,3,5,7H,2,4,6,14H2;1H
• InChIKey: NILRPDXPEDEDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547683
• PubChem SID: 164323847
• PubChem CID: 47003167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30989686
• LogD (pH = 7.4): 0.21256025
• Log P: 2.7100925
• Molar Refractivity: 49.8611 cm^3
• Polarizability: 18.339834 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%