1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene

C6F7I — CID 13416579

IUPAC1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene
SMILESFC1=C(F)C(F)(F)C(I)=C(F)C1(F)F
InChIInChI=1S/C6F7I/c7-1-2(8)6(12,13)4(14)3(9)5(1,10)11
InChIKeyHJOATWOLEDSDIZ-UHFFFAOYSA-N
MW331.96 g/mol
LogP4.04
Rot. Bonds

About 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene

1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene (PubChem CID 13416579) has the molecular formula C6F7I and a molecular weight of 331.96 g/mol. Its IUPAC name is 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene
PubChem CID13416579
Molecular FormulaC6F7I
Molecular Weight331.96 g/mol
Exact Mass331.89
IUPAC Name1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene
SMILESFC1=C(F)C(F)(F)C(I)=C(F)C1(F)F
InChIInChI=1S/C6F7I/c7-1-2(8)6(12,13)4(14)3(9)5(1,10)11
InChIKeyHJOATWOLEDSDIZ-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3,4,5,6,6-octafluorocyclohexa-1,4-diene
CID 12697770
1,2,3,3,4,6,6-heptafluoro-5-(trifluoromethyl)cyclohexa-1,4-diene
CID 12697774
1,3,4,4,5,7,8,9,10,10,11,11-dodecafluorotricyclo[5.2.2.02,6]undeca-2,5,8-triene
CID 621373
1,3,3,5,6,6-hexafluorocyclohexa-1,4-diene
CID 102247779
(1Z,5Z)-1,2,3,3,4,4,5,6,7,7,8,8-dodecafluorocycloocta-1,5-diene;platinum
CID 87582607
1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 11212
1,2,3,4,5,5,6,6,7,7-decafluorobicyclo[2.2.1]hept-2-ene
CID 15573718
(1Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorocyclodecene
CID 139346859
(2S,5R)-2,5-dibromo-2,3,4,5-tetrafluorofuran
CID 23235462
5-chloro-1,2,3,4,5-pentafluorocyclopenta-1,3-diene
CID 14024623
3,4,5,6-tetrachloro-1,2,3,4,5,6-hexafluorocyclohexene
CID 175040926
(5S,6R)-5,6-dibromo-1,2,3,4,5,6-hexafluorobicyclo[2.2.0]hex-2-ene
CID 23235276

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene?
The IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene (CID 13416579) is 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene is FC1=C(F)C(F)(F)C(I)=C(F)C1(F)F.
What is the InChIKey of 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene?
The InChIKey is HJOATWOLEDSDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F7I/c7-1-2(8)6(12,13)4(14)3(9)5(1,10)11.
What are the key properties of 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene?
1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene has a molecular weight of 331.96 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,4,6,6-heptafluoro-5-iodocyclohexa-1,4-diene is sourced from PubChem (CID 13416579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).