pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 96320
• Molecular Formular: C17H14F5NO2S
• Molecular Mass: 391.355576
• Monoisotopic Mass: 391.06654079
• SMILES: s1cccc1CN1CCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccs1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H14F5NO2S/c18-11-12(19)14(21)16(15(22)13(11)20)25-17(24)9-3-5-23(6-4-9)8-10-2-1-7-26-10/h1-2,7,9H,3-6,8H2
• InChIKey: ZANIAEUMQOHKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: Pentafluorophenyl 1-(thien-2-ylmethyl)piperidine-4-carboxylate 97%

Database IDs

• CAS Number: 930111-06-1
• MDL Number: MFCD09879954
• PubChem SID: 162082969
• PubChem CID: 24229737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.904343
• LogD (pH = 7.4): 3.6731386
• Log P: 4.417997
• Molar Refractivity: 85.5012 cm^3
• Polarizability: 31.853926 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Corrosive