(propan-2-ylidene)amino 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase ID: 95853
• Molecular Formular: C9H6F11NO3
• Molecular Mass: 385.1312752
• Monoisotopic Mass: 385.01720348
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)ON=C(C)C)(C(F)(F)F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)ON=C(C)C
• InChI: InChI=1S/C9H6F11NO3/c1-3(2)21-23-4(22)5(10,7(13,14)15)24-9(19,20)6(11,12)8(16,17)18/h1-2H3
• InChIKey: OMAHMPOOMZOKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylidene)amino 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC Traditional name: propan-2-ylideneamino 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• Synonyms: N-(1-methylethylidene)-N-{[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxy}amine

Database IDs

• MDL Number: MFCD00541540
• PubChem SID: 162082502
• PubChem CID: 2780520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4782968
• LogD (pH = 7.4): 4.478297
• Log P: 4.478297
• Molar Refractivity: 51.6615 cm^3
• Polarizability: 19.468481 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true