1-[3-methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 7379
• Molecular Formular: C12H12F9NO
• Molecular Mass: 357.2154088
• Monoisotopic Mass: 357.07751799
• SMILES: N1(CC(C(=C)C1)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)N1CC(C(=C)C1)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H12F9NO/c1-6-4-22(7(2)23)5-8(6)3-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,1,3-5H2,2H3
• InChIKey: CFZPILZXWJKGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-methylidene-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidin-1-yl]ethanone
• Synonyms: N-Acetyl-3-methylene-4-(1H,1H-nonafluoropentyl)pyrrolidine; N-Acetyl-3-methylene-4-(1H,1H-nonafluoropentyl)-pyrrolidine

Database IDs

• CAS Number: 31164-13-3
• MDL Number: MFCD03701764
• PubChem SID: 160970686
• PubChem CID: 2735856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.809429
• LogD (pH = 7.4): 2.80943
• Log P: 2.80943
• Molar Refractivity: 60.2459 cm^3
• Polarizability: 22.163809 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false