tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate

• ChemBase ID: 64062
• Molecular Formular: C11H21FN2O2
• Molecular Mass: 232.2950432
• Monoisotopic Mass: 232.15870614
• SMILES: N1(CC(CCC1)(F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCC1(F)CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21FN2O2/c1-10(2,3)16-9(15)14-6-4-5-11(12,7-13)8-14/h4-8,13H2,1-3H3
• InChIKey: QLSJCALZHFNFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate
• Synonyms: 3-Aminomethyl-3-fluoropiperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1219832-36-6
• MDL Number: MFCD18375048
• PubChem SID: 162029801
• PubChem CID: 56973580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8462319
• LogD (pH = 7.4): -0.2700943
• Log P: 0.8836538
• Molar Refractivity: 59.3393 cm^3
• Polarizability: 23.43471 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%