1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane

C13H8F18I2 — CID 138396289

IUPAC1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F18I2/c14-6(15,8(18,19)10(22,23)12(26,27)28)2-4(32)1-5(33)3-7(16,17)9(20,21)11(24,25)13(29,30)31/h4-5H,1-3H2
InChIKeyCUJYVGKVAYEFKL-UHFFFAOYSA-N
MW759.98 g/mol
LogP8.70
Rot. Bonds10

About 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane

1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane (PubChem CID 138396289) has the molecular formula C13H8F18I2 and a molecular weight of 759.98 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
PubChem CID138396289
Molecular FormulaC13H8F18I2
Molecular Weight759.98 g/mol
Exact Mass759.84
IUPAC Name1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F18I2/c14-6(15,8(18,19)10(22,23)12(26,27)28)2-4(32)1-5(33)3-7(16,17)9(20,21)11(24,25)13(29,30)31/h4-5H,1-3H2
InChIKeyCUJYVGKVAYEFKL-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-hexacosafluoro-8,11-diiodooctadecane
CID 138396324
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
CID 97290955
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-iodooctane
CID 88505098
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
CID 138396291
(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)-tri(propan-2-yl)silane
CID 175836380
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane (CID 138396289) is 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane?
The InChIKey is CUJYVGKVAYEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18I2/c14-6(15,8(18,19)10(22,23)12(26,27)28)2-4(32)1-5(33)3-7(16,17)9(20,21)11(24,25)13(29,30)31/h4-5H,1-3H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane?
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane has a molecular weight of 759.98 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane is sourced from PubChem (CID 138396289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).