1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile

C14H12F12I2N2 — CID 139180288

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCCCC#N
InChIInChI=1S/C8H12N2.C6F12I2/c9-7-5-3-1-2-4-6-8-10;7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h1-6H2;
InChIKeyUQFWTNWBLQLTEF-UHFFFAOYSA-N
MW690.05 g/mol
LogP7.96
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile (PubChem CID 139180288) has the molecular formula C14H12F12I2N2 and a molecular weight of 690.05 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile
PubChem CID139180288
Molecular FormulaC14H12F12I2N2
Molecular Weight690.05 g/mol
Exact Mass689.89
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCCCC#N
InChIInChI=1S/C8H12N2.C6F12I2/c9-7-5-3-1-2-4-6-8-10;7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h1-6H2;
InChIKeyUQFWTNWBLQLTEF-UHFFFAOYSA-N
XLogP7.96
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile (CID 139180288) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile is FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCCCC#N.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile?
The InChIKey is UQFWTNWBLQLTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C6F12I2/c9-7-5-3-1-2-4-6-8-10;7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h1-6H2;.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile has a molecular weight of 690.05 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;octanedinitrile is sourced from PubChem (CID 139180288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).