2,2,2-trichloroethyl 4-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 75144
• Molecular Formular: C9H15Cl3N2O2
• Molecular Mass: 289.5866
• Monoisotopic Mass: 288.01991077
• SMILES: N1(C(=O)OCC(Cl)(Cl)Cl)CCC(CN)CC1
• Canonical SMILES: NCC1CCN(CC1)C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C9H15Cl3N2O2/c10-9(11,12)6-16-8(15)14-3-1-7(5-13)2-4-14/h7H,1-6,13H2
• InChIKey: DBJJDXIDXIEGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl 4-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: 2,2,2-trichloroethyl 4-(aminomethyl)piperidine-1-carboxylate
• Synonyms: N-TROC-(4-Aminomethyl)piperidine; 2,2,2-Trichloroethyl 4-(aminomethyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD04038936
• PubChem SID: 162040062
• PubChem CID: 2773951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7322758
• LogD (pH = 7.4): -1.119787
• Log P: 1.2832896
• Molar Refractivity: 66.0372 cm^3
• Polarizability: 25.73283 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true