tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate

• ChemBase ID: 806927
• Molecular Formular: C14H19F3N2O2
• Molecular Mass: 304.3080696
• Monoisotopic Mass: 304.13986252
• SMILES: N(C(=O)OC(C)(C)C)C(C(F)(F)F)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(14(15,16)17)10-6-4-9(8-18)5-7-10/h4-7,11H,8,18H2,1-3H3,(H,19,20)
• InChIKey: YWKVYZNATQCGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate
• Synonyms: [1-(4-AMINOMETHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886368-90-7

CALCULATED PROPERTIES

• Acid pKa: 10.77026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25492454
• LogD (pH = 7.4): 0.69368243
• Log P: 2.5403526
• Molar Refractivity: 72.9981 cm^3
• Polarizability: 27.765684 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%