1-[4-(trifluoromethoxy)phenyl]ethan-1-amine

• ChemBase ID: 94112
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: NC(c1ccc(cc1)OC(F)(F)F)C
• Canonical SMILES: CC(c1ccc(cc1)OC(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-6H,13H2,1H3
• InChIKey: VTLIABOHZPSHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]ethanamine
• Synonyms: 1-[4-(Trifluoromethoxy)phenyl]ethylamine; 1-[4-(trifluoromethoxy)phenyl]ethanamine

Database IDs

• CAS Number: 123195-23-3
• MDL Number: MFCD07784301
• PubChem SID: 162080767
• PubChem CID: 14883544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05696071
• LogD (pH = 7.4): 0.72956264
• Log P: 2.9467008
• Molar Refractivity: 42.0205 cm^3
• Polarizability: 17.370928 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69.7-70.1°C
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%