1-bromo-4-butoxy-1,1,2,2-tetrafluorobutane

• ChemBase ID: 93266
• Molecular Formular: C8H13BrF4O
• Molecular Mass: 281.0858328
• Monoisotopic Mass: 280.00858992
• SMILES: O(CCC(F)(F)C(F)(Br)F)CCCC
• Canonical SMILES: CCCCOCCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C8H13BrF4O/c1-2-3-5-14-6-4-7(10,11)8(9,12)13/h2-6H2,1H3
• InChIKey: ZZIBPOHXUWUDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-butoxy-1,1,2,2-tetrafluorobutane
• IUPAC Traditional name: 1-bromo-4-butoxy-1,1,2,2-tetrafluorobutane
• Synonyms: 1-Bromo-4-(1-butoxy)-1,1,2,2-tetrafluorobutane

Database IDs

• MDL Number: MFCD00153676
• PubChem SID: 162079951
• PubChem CID: 2736217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.73155
• LogD (pH = 7.4): 3.73155
• Log P: 3.73155
• Molar Refractivity: 49.0993 cm^3
• Polarizability: 18.613457 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable