3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine-1-carbonitrile

• ChemBase ID: 6603
• Molecular Formular: C11H10F9IN2
• Molecular Mass: 468.1005988
• Monoisotopic Mass: 467.97450031
• SMILES: C1(C(CN(C1)C#N)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CI
• Canonical SMILES: ICC1CN(CC1CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C#N
• InChI: InChI=1S/C11H10F9IN2/c12-8(13,9(14,15)10(16,17)11(18,19)20)1-6-3-23(5-22)4-7(6)2-21/h6-7H,1-4H2
• InChIKey: UTXHMXLRSWWUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine-1-carbonitrile
• IUPAC Traditional name: 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine-1-carbonitrile
• Synonyms: N-Cyano-3-(iodomethyl)-4-(1H,1H-nonafluoropentyl)-pyrrolidine; N-Cyano-3-(iodomethyl)-4-(1H,1H-nonafluoropentyl)pyrrolidine

Database IDs

• CAS Number: 231285-91-9
• MDL Number: MFCD01320714
• PubChem SID: 160969910
• PubChem CID: 2736736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.407987
• LogD (pH = 7.4): 4.407987
• Log P: 4.407987
• Molar Refractivity: 70.3462 cm^3
• Polarizability: 26.021025 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false