Molecule

ID:98786

General Information
Structure
MolImage
Molecular Formula
C₁₃H₅F₂₃O
Molecular Mass
614.1414736
Exact Mass
613.99731384
Charge
0
InChI
InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
InChIKey
XYNROSMUVBVKIP-UHFFFAOYSA-N
Canonic Smiles
OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(F)(C(F)(F)C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.763865
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.451586
LogD (pH = 7.4)
7.451586
Log P
7.451586
Molar Refractivity
65.1173
Polarizability
25.728018
Polar Surface Area
20.23
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol|1H,1H,2H,2H-Perfluoro(11-methyldodecan-1-ol) 98%|3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-... | Molfinder