2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate

• ChemBase ID: 98237
• Molecular Formular: C10H11F6NO4
• Molecular Mass: 323.1890592
• Monoisotopic Mass: 323.05922716
• SMILES: O(C(=O)C(=C)C)CCNC(=O)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C10H11F6NO4/c1-5(2)6(18)20-4-3-17-8(19)21-7(9(11,12)13)10(14,15)16/h7H,1,3-4H2,2H3,(H,17,19)
• InChIKey: OPAIYWVSKJDTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate
• Synonyms: 1,1,1,3,3,3-Hexafluoroisopropylurethane-N-ethylmethacrylate

Database IDs

• MDL Number: MFCD01310241
• PubChem SID: 162084689
• PubChem CID: 2775013

CALCULATED PROPERTIES

• Acid pKa: 9.083605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9187384
• LogD (pH = 7.4): 2.9109569
• Log P: 2.9188387
• Molar Refractivity: 56.0052 cm^3
• Polarizability: 21.175627 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Keep Cold