2,2,2-trifluoro-1-phenylethan-1-imine

• ChemBase ID: 268950
• Molecular Formular: C8H6F3N
• Molecular Mass: 173.1351496
• Monoisotopic Mass: 173.04523386
• SMILES: C(C(=N)c1ccccc1)(F)(F)F
• Canonical SMILES: N=C(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H6F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,12H
• InChIKey: TZKKVNMGPXQGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-phenylethan-1-imine
• IUPAC Traditional name: 2,2,2-trifluoro-1-phenylethanimine
• Synonyms: 2,2,2-trifluoro-1-phenylethan-1-imine

Database IDs

• MDL Number: MFCD16817460
• PubChem SID: 164324860
• PubChem CID: 12219781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6218593
• LogD (pH = 7.4): 2.67516
• Log P: 2.6758835
• Molar Refractivity: 49.943 cm^3
• Polarizability: 14.044531 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%