3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-amine hydrochloride

• ChemBase ID: 286140
• Molecular Formular: C10H9ClF3N
• Molecular Mass: 235.6333696
• Monoisotopic Mass: 235.03756163
• SMILES: C(c1ccc(C#CCN)cc1)(F)(F)F.Cl
• Canonical SMILES: NCC#Cc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H8F3N.ClH/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14;/h3-6H,7,14H2;1H
• InChIKey: ISPFNAINOKCPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-amine hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-amine hydrochloride
• Synonyms: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21602717
• PubChem SID: 180671671
• PubChem CID: 73994811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29093027
• LogD (pH = 7.4): 1.2751341
• Log P: 2.4507067
• Molar Refractivity: 46.137 cm^3
• Polarizability: 17.33403 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%