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

C12H8F12I2N2 — CID 139180286

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCC#N
InChIInChI=1S/C6F12I2.C6H8N2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20;7-5-3-1-2-4-6-8/h;1-4H2
InChIKeyYINUSCAFDCRGRM-UHFFFAOYSA-N
MW661.99 g/mol
LogP7.18
Rot. Bonds8

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

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile (PubChem CID 139180286) has the molecular formula C12H8F12I2N2 and a molecular weight of 661.99 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile
PubChem CID139180286
Molecular FormulaC12H8F12I2N2
Molecular Weight661.99 g/mol
Exact Mass661.86
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile
SMILESFC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.N#CCCCCC#N
InChIInChI=1S/C6F12I2.C6H8N2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20;7-5-3-1-2-4-6-8/h;1-4H2
InChIKeyYINUSCAFDCRGRM-UHFFFAOYSA-N
XLogP7.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.99
LogP ≤ 57.18
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-dodecafluoro-1,6-diiodohexane;hexanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

1,4-Dicianobutane 1,6-diiodohexadecafluorooctane
CID 139180284
1,4-Dicianobutane 1,4-diiodooctafluorobutane
CID 139180285
1,6-Dicianohexane 1,4-diiodooctafluorobutane
CID 139180287
1,6-Dicianohexane 1,6-diiodododecafluorohexane
CID 139180288
1,6-Dicianohexane 1,8-diiodohexadecafluorohexane
CID 139180289
4,4,5,5-Tetrafluoro-2-iodooctanedinitrile
CID 88463356
1,4-Dicianobutane 1,2-diiodotetrafluoroethane
CID 85989231
2,2,3,3,4,4-Hexafluoro-6-iodohexanenitrile
CID 101871209

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;hexanedinitrile?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile (CID 139180286) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile is FC(F)(I)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-dodecafluoro-1,6-diiodohexane;hexanedinitrile?
The InChIKey is YINUSCAFDCRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12I2.C6H8N2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20;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-dodecafluoro-1,6-diiodohexane;hexanedinitrile?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile has a molecular weight of 661.99 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;hexanedinitrile is sourced from PubChem (CID 139180286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).