tert-butyl N-(2-{[2-amino-4-(trifluoromethyl)phenyl]amino}ethyl)carbamate

• ChemBase ID: 99195
• Molecular Formular: C14H20F3N3O2
• Molecular Mass: 319.3227096
• Monoisotopic Mass: 319.15076156
• SMILES: N(c1ccc(cc1N)C(F)(F)F)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-7-6-19-11-5-4-9(8-10(11)18)14(15,16)17/h4-5,8,19H,6-7,18H2,1-3H3,(H,20,21)
• InChIKey: LBPALYCQELHDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[2-amino-4-(trifluoromethyl)phenyl]amino}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[2-amino-4-(trifluoromethyl)phenyl]amino}ethyl)carbamate
• Synonyms: tert-Butyl N-{2-[2-amino-4-(trifluoromethyl)anilino]ethyl}carbamate 97%; tert-butyl N-{2-[2-amino-4-(trifluoromethyl)anilino]ethyl}carbamate

Database IDs

• CAS Number: 215655-42-8
• MDL Number: MFCD00728760
• PubChem SID: 162085485
• PubChem CID: 2773437

CALCULATED PROPERTIES

• Acid pKa: 13.5418
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.151752
• LogD (pH = 7.4): 2.189556
• Log P: 2.1900601
• Molar Refractivity: 79.7487 cm^3
• Polarizability: 28.580013 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-137°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%