1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluorotridecane

• ChemBase ID: 100848
• Molecular Formular: C13HF27
• Molecular Mass: 670.1039264
• Monoisotopic Mass: 669.96471197
• SMILES: FC(F)(C(F)(F)C(C(F)(F)C(C(F)(C(F)(F)C(F)(F)C(F)F)F)(F)F)(F)F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13HF27/c14-1(15)2(16,17)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)40/h1H
• InChIKey: SARRNFIJRWNPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluorotridecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluorotridecane
• Synonyms: 1H-Perfluorotridecane 97%

Database IDs

• CAS Number: 423-66-5
• MDL Number: MFCD08458169
• PubChem SID: 162086654
• PubChem CID: 21666130

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.300027
• LogD (pH = 7.4): 9.300027
• Log P: 9.300027
• Molar Refractivity: 63.3275 cm^3
• Polarizability: 25.6828 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant