3-chloro-1,1,1,3-tetrafluoro-4-iodobutane

• ChemBase ID: 98578
• Molecular Formular: C4H4ClF4I
• Molecular Mass: 290.4256428
• Monoisotopic Mass: 289.89823869
• SMILES: ICC(CC(F)(F)F)(Cl)F
• Canonical SMILES: ICC(CC(F)(F)F)(Cl)F
• InChI: InChI=1S/C4H4ClF4I/c5-3(6,2-10)1-4(7,8)9/h1-2H2
• InChIKey: AOHABRULNQCPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1,1,3-tetrafluoro-4-iodobutane
• IUPAC Traditional name: 3-chloro-1,1,1,3-tetrafluoro-4-iodobutane
• Synonyms: 3-Chloro-4-iodo-1,1,1,3-tetrafluorobutane; 3-Chloro-4-iodo-2H,2H,4H,4H-perfluorobutane

Database IDs

• PubChem SID: 162105154
• PubChem CID: 45075662

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2527287
• LogD (pH = 7.4): 3.2527287
• Log P: 3.2527287
• Molar Refractivity: 39.2973 cm^3
• Polarizability: 15.235988 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant