tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate

• ChemBase ID: 282219
• Molecular Formular: C9H15F3N2O2
• Molecular Mass: 240.2228096
• Monoisotopic Mass: 240.10856239
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)C1)N
• Canonical SMILES: O=C(N1CC(C1)(N)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C9H15F3N2O2/c1-7(2,3)16-6(15)14-4-8(13,5-14)9(10,11)12/h4-5,13H2,1-3H3
• InChIKey: ORAKIPUXJZWAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate

Database IDs

• MDL Number: MFCD17480497
• PubChem SID: 180667750
• PubChem CID: 50986404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0424095
• LogD (pH = 7.4): 1.0602062
• Log P: 1.0604378
• Molar Refractivity: 50.6792 cm^3
• Polarizability: 19.528933 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%