1-chloro-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopent-1-ene

• ChemBase ID: 100658
• Molecular Formular: C6ClF9
• Molecular Mass: 278.5028288
• Monoisotopic Mass: 277.95448166
• SMILES: ClC1=C(C(F)(F)C(C1(F)F)(F)F)C(F)(F)F
• Canonical SMILES: ClC1=C(C(F)(F)F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C6ClF9/c7-2-1(5(12,13)14)3(8,9)6(15,16)4(2,10)11
• InChIKey: SPJMTEPSABEJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopent-1-ene
• IUPAC Traditional name: 1-chloro-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopent-1-ene
• Synonyms: 1-Chlorohexafluoro-2-(trifluoromethyl)cyclopent-1-ene

Database IDs

• MDL Number: MFCD01075258
• PubChem SID: 162087418
• PubChem CID: 2736599

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4736953
• LogD (pH = 7.4): 3.4736953
• Log P: 3.4736953
• Molar Refractivity: 34.2533 cm^3
• Polarizability: 12.694104 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant