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

C7H3F7 — CID 12720777

IUPAC1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene
SMILESCC1=C(F)C(F)(F)C(F)=C(F)C1(F)F
InChIInChI=1S/C7H3F7/c1-2-3(8)7(13,14)5(10)4(9)6(2,11)12/h1H3
InChIKeyMESYLWVINUEKDV-UHFFFAOYSA-N
MW220.09 g/mol
LogP3.66
Rot. Bonds

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

1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene (PubChem CID 12720777) has the molecular formula C7H3F7 and a molecular weight of 220.09 g/mol. Its IUPAC name is 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene
PubChem CID12720777
Molecular FormulaC7H3F7
Molecular Weight220.09 g/mol
Exact Mass220.01
IUPAC Name1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene
SMILESCC1=C(F)C(F)(F)C(F)=C(F)C1(F)F
InChIInChI=1S/C7H3F7/c1-2-3(8)7(13,14)5(10)4(9)6(2,11)12/h1H3
InChIKeyMESYLWVINUEKDV-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene?
The IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene (CID 12720777) is 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene is CC1=C(F)C(F)(F)C(F)=C(F)C1(F)F.
What is the InChIKey of 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene?
The InChIKey is MESYLWVINUEKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F7/c1-2-3(8)7(13,14)5(10)4(9)6(2,11)12/h1H3.
What are the key properties of 1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene?
1,2,3,3,4,6,6-heptafluoro-5-methylcyclohexa-1,4-diene has a molecular weight of 220.09 g/mol, XLogP of 3.66, 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-methylcyclohexa-1,4-diene is sourced from PubChem (CID 12720777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).