1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile

C12H12F8I2N2 — CID 139180287

IUPAC1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCCCC#N
InChIInChI=1S/C8H12N2.C4F8I2/c9-7-5-3-1-2-4-6-8-10;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h1-6H2;
InChIKeyNODWUMTURRPZFG-UHFFFAOYSA-N
MW590.03 g/mol
LogP6.69
Rot. Bonds8

About 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile

1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile (PubChem CID 139180287) has the molecular formula C12H12F8I2N2 and a molecular weight of 590.03 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile
PubChem CID139180287
Molecular FormulaC12H12F8I2N2
Molecular Weight590.03 g/mol
Exact Mass589.90
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCCCC#N
InChIInChI=1S/C8H12N2.C4F8I2/c9-7-5-3-1-2-4-6-8-10;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h1-6H2;
InChIKeyNODWUMTURRPZFG-UHFFFAOYSA-N
XLogP6.69
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 56.69
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-octafluoro-1,4-diiodobutane;octanedinitrile?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile (CID 139180287) is 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile is FC(F)(I)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-octafluoro-1,4-diiodobutane;octanedinitrile?
The InChIKey is NODWUMTURRPZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C4F8I2/c9-7-5-3-1-2-4-6-8-10;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h1-6H2;.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile?
1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;octanedinitrile has a molecular weight of 590.03 g/mol, XLogP of 6.69, 8 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-octafluoro-1,4-diiodobutane;octanedinitrile is sourced from PubChem (CID 139180287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).