methyl 2-[4-(trifluoromethyl)piperidin-1-yl]acetate

• ChemBase ID: 44497
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: C1CN(CCC1C(F)(F)F)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C9H14F3NO2/c1-15-8(14)6-13-4-2-7(3-5-13)9(10,11)12/h7H,2-6H2,1H3
• InChIKey: LYTGRAPHPAHXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(trifluoromethyl)piperidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(trifluoromethyl)piperidin-1-yl]acetate
• Synonyms: Methyl 2-[4-(trifluoromethyl)piperidino]acetate; Methyl [4-(trifluoromethyl)piperidin-1-yl]acetate

Database IDs

• CAS Number: 860343-95-9
• MDL Number: MFCD09865019
• PubChem SID: 162049260
• PubChem CID: 42544309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59097415
• LogD (pH = 7.4): 1.2108066
• Log P: 1.2287264
• Molar Refractivity: 48.3903 cm^3
• Polarizability: 18.352747 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%