4-(1-amino-2,2,2-trifluoroethyl)-N,N-dimethylaniline

• ChemBase ID: 806878
• Molecular Formular: C10H13F3N2
• Molecular Mass: 218.2188296
• Monoisotopic Mass: 218.10308309
• SMILES: NC(C(F)(F)F)c1ccc(cc1)N(C)C
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H13F3N2/c1-15(2)8-5-3-7(4-6-8)9(14)10(11,12)13/h3-6,9H,14H2,1-2H3
• InChIKey: NUBCHVSMGCNYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-amino-2,2,2-trifluoroethyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(1-amino-2,2,2-trifluoroethyl)-N,N-dimethylaniline
• Synonyms: 1-(4-DIMETHYLAMINOPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

Database IDs

• CAS Number: 511522-41-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0468762
• LogD (pH = 7.4): 2.219401
• Log P: 2.2219214
• Molar Refractivity: 54.0803 cm^3
• Polarizability: 19.59286 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%