benzyl(2,2,2-trifluoroethyl)amine

• ChemBase ID: 31555
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(F)(F)(F)CNCc1ccccc1
• Canonical SMILES: FC(CNCc1ccccc1)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5,13H,6-7H2
• InChIKey: VESAIDYCLWTAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: benzyl(2,2,2-trifluoroethyl)amine
• Synonyms: Benzyl-(2,2,2-trifluoro-ethyl)-amine; N-benzyl-2,2,2-trifluoroethanamine; N-benzyl-N-(2,2,2-trifluoroethyl)amine

Database IDs

• CAS Number: 85963-50-4
• MDL Number: MFCD02689998
• PubChem SID: 160994862
• PubChem CID: 4962181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4084659
• LogD (pH = 7.4): 2.485613
• Log P: 2.486691
• Molar Refractivity: 44.7561 cm^3
• Polarizability: 16.611235 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%