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

C9H7F7O — CID 23234370

IUPAC1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene
SMILESCCCOC1=C(F)C(F)(F)C(F)=C(F)C1(F)F
InChIInChI=1S/C9H7F7O/c1-2-3-17-7-6(12)8(13,14)4(10)5(11)9(7,15)16/h2-3H2,1H3
InChIKeyMIIVTUITCJFVDO-UHFFFAOYSA-N
MW264.14 g/mol
LogP4.03
Rot. Bonds3

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

1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene (PubChem CID 23234370) has the molecular formula C9H7F7O and a molecular weight of 264.14 g/mol. Its IUPAC name is 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene
PubChem CID23234370
Molecular FormulaC9H7F7O
Molecular Weight264.14 g/mol
Exact Mass264.04
IUPAC Name1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene
SMILESCCCOC1=C(F)C(F)(F)C(F)=C(F)C1(F)F
InChIInChI=1S/C9H7F7O/c1-2-3-17-7-6(12)8(13,14)4(10)5(11)9(7,15)16/h2-3H2,1H3
InChIKeyMIIVTUITCJFVDO-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene?
The IUPAC name of 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene (CID 23234370) is 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene is CCCOC1=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-propoxycyclohexa-1,4-diene?
The InChIKey is MIIVTUITCJFVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7O/c1-2-3-17-7-6(12)8(13,14)4(10)5(11)9(7,15)16/h2-3H2,1H3.
What are the key properties of 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene?
1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene has a molecular weight of 264.14 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,4,6,6-heptafluoro-5-propoxycyclohexa-1,4-diene is sourced from PubChem (CID 23234370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).