1-(2,2,2-trifluoroethyl)piperidin-4-amine

• ChemBase ID: 255459
• Molecular Formular: C7H13F3N2
• Molecular Mass: 182.1867296
• Monoisotopic Mass: 182.10308309
• SMILES: C(CN1CCC(CC1)N)(F)(F)F
• Canonical SMILES: NC1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C7H13F3N2/c8-7(9,10)5-12-3-1-6(11)2-4-12/h6H,1-5,11H2
• InChIKey: JJGAYYBQGNJNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperidin-4-amine
• Synonyms: 1-(2,2,2-trifluoroethyl)piperidin-4-amine

Database IDs

• CAS Number: 187217-99-8
• MDL Number: MFCD09040660
• PubChem SID: 164311369
• PubChem CID: 16228722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6706977
• LogD (pH = 7.4): -2.3483808
• Log P: 0.3564435
• Molar Refractivity: 40.82 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%; 98%