1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane

• ChemBase ID: 99329
• Molecular Formular: C5H4F7IO
• Molecular Mass: 339.9779524
• Monoisotopic Mass: 339.91951029
• SMILES: FC(C(OC(F)(F)F)(F)CCI)(F)F
• Canonical SMILES: ICCC(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C5H4F7IO/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h1-2H2
• InChIKey: HNXWCMICEMCXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
• Synonyms: 1,1,1,2-Tetrafluoro-2-trifluoromethoxy-4-iodobutane 97%

Database IDs

• MDL Number: MFCD00155967
• PubChem SID: 162085602
• PubChem CID: 2776771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.849408
• LogD (pH = 7.4): 4.849408
• Log P: 4.849408
• Molar Refractivity: 36.8536 cm^3
• Polarizability: 16.069199 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant