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

C16H12F16I2N2 — CID 139180289

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile
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#CCCCCCCC#N
InChIInChI=1S/C8F16I2.C8H12N2/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;9-7-5-3-1-2-4-6-8-10/h;1-6H2
InChIKeyZSXXBNCEOXAFRI-UHFFFAOYSA-N
MW790.06 g/mol
LogP9.23
Rot. Bonds12

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile (PubChem CID 139180289) has the molecular formula C16H12F16I2N2 and a molecular weight of 790.06 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;octanedinitrile.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile
PubChem CID139180289
Molecular FormulaC16H12F16I2N2
Molecular Weight790.06 g/mol
Exact Mass789.88
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile
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#CCCCCCCC#N
InChIInChI=1S/C8F16I2.C8H12N2/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;9-7-5-3-1-2-4-6-8-10/h;1-6H2
InChIKeyZSXXBNCEOXAFRI-UHFFFAOYSA-N
XLogP9.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.06
LogP ≤ 59.23
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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Related Compounds

1,4-Dicianobutane 1,6-diiodohexadecafluorooctane
CID 139180284
1,4-Dicianobutane 1,4-diiodooctafluorobutane
CID 139180285
1,4-Dicianobutane 1,6-diiodododecafluorohexane
CID 139180286
1,6-Dicianohexane 1,4-diiodooctafluorobutane
CID 139180287
1,6-Dicianohexane 1,6-diiodododecafluorohexane
CID 139180288
4,4,5,5-Tetrafluoro-2-iodooctanedinitrile
CID 88463356
1,4-Dicianobutane 1,2-diiodotetrafluoroethane
CID 85989231
3-Iodo-5,5,6,6,7,7,8,8,8-nonafluorooctanonitrile
CID 121234380

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;octanedinitrile?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile (CID 139180289) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile.
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;octanedinitrile?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile 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#CCCCCCCC#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;octanedinitrile?
The InChIKey is ZSXXBNCEOXAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16I2.C8H12N2/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;9-7-5-3-1-2-4-6-8-10/h;1-6H2.
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;octanedinitrile?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane;octanedinitrile has a molecular weight of 790.06 g/mol, XLogP of 9.23, 12 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;octanedinitrile is sourced from PubChem (CID 139180289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).