(3S,4S)-1,1,2,2,3,4-hexafluorocyclobutane

• ChemBase ID: 94780
• Molecular Formular: C4H2F6
• Molecular Mass: 164.0490992
• Monoisotopic Mass: 164.00606938
• SMILES: FC1(C(F)([C@H]([C@@H]1F)F)F)F
• Canonical SMILES: F[C@H]1[C@H](F)C(C1(F)F)(F)F
• InChI: InChI=1S/C4H2F6/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2-/m0/s1
• InChIKey: LMSLTAIWOIYSGZ-LWMBPPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1,1,2,2,3,4-hexafluorocyclobutane
• IUPAC Traditional name: (3S,4S)-1,1,2,2,3,4-hexafluorocyclobutane
• Synonyms: trans-1,1,2,2,3,4-Hexafluorocyclobutane

Database IDs

• CAS Number: 23012-94-4
• MDL Number: MFCD03094154
• PubChem SID: 162081434
• PubChem CID: 2778220

CALCULATED PROPERTIES

• Acid pKa: 18.356508
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9227991
• LogD (pH = 7.4): 1.9227991
• Log P: 1.9227991
• Molar Refractivity: 17.8768 cm^3
• Polarizability: 7.313292 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant