tert-butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate

• ChemBase ID: 63879
• Molecular Formular: C11H21FN2O2
• Molecular Mass: 232.2950432
• Monoisotopic Mass: 232.15870614
• SMILES: C1N(C(=O)OC(C)(C)C)CCC(F)(CN)C1
• Canonical SMILES: NCC1(F)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21FN2O2/c1-10(2,3)16-9(15)14-6-4-11(12,8-13)5-7-14/h4-8,13H2,1-3H3
• InChIKey: FCYNTMBZASDPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate

Database IDs

• CAS Number: 620611-27-0
• MDL Number: MFCD11847970
• PubChem SID: 162029618
• PubChem CID: 40152119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3680904
• LogD (pH = 7.4): -0.85658586
• Log P: 0.42625085
• Molar Refractivity: 59.5601 cm^3
• Polarizability: 23.43459 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: >95%