3-amino-3-phenylpropanenitrile; trifluoroacetic acid

• ChemBase ID: 236853
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: C(C(=O)O)(F)(F)F.N#CCC(c1ccccc1)N
• Canonical SMILES: OC(=O)C(F)(F)F.NC(c1ccccc1)CC#N
• InChI: InChI=1S/C9H10N2.C2HF3O2/c10-7-6-9(11)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9H,6,11H2;(H,6,7)
• InChIKey: HVMJUYVCSUVRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenylpropanenitrile; trifluoroacetic acid
• IUPAC Traditional name: 3-amino-3-phenylpropanenitrile; trifluoroacetic acid
• Synonyms: 2,2,2-trifluoroacetic acid; 3-amino-3-phenylpropanenitrile

Database IDs

• MDL Number: MFCD22369864
• PubChem SID: 164292763
• PubChem CID: 71755794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9806345
• LogD (pH = 7.4): 0.6100432
• Log P: 0.9317262
• Molar Refractivity: 43.9649 cm^3
• Polarizability: 17.233921 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%