1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile

C14H8F16I2N2 — CID 139180284

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCC#N
InChIInChI=1S/C8F16I2.C6H8N2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26;7-5-3-1-2-4-6-8/h;1-4H2
InChIKeyGBBNOJXRPHFQPU-UHFFFAOYSA-N
MW762.01 g/mol
LogP8.45
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile (PubChem CID 139180284) has the molecular formula C14H8F16I2N2 and a molecular weight of 762.01 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile
PubChem CID139180284
Molecular FormulaC14H8F16I2N2
Molecular Weight762.01 g/mol
Exact Mass761.85
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCC#N
InChIInChI=1S/C8F16I2.C6H8N2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26;7-5-3-1-2-4-6-8/h;1-4H2
InChIKeyGBBNOJXRPHFQPU-UHFFFAOYSA-N
XLogP8.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.01
LogP ≤ 58.45
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile (CID 139180284) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile is FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCC#N.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile?
The InChIKey is GBBNOJXRPHFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16I2.C6H8N2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26;7-5-3-1-2-4-6-8/h;1-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile has a molecular weight of 762.01 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;hexanedinitrile is sourced from PubChem (CID 139180284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).