2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene

C8H9BrF2O — CID 141466009

IUPAC2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(Br)=CC1F
InChIInChI=1S/C8H9BrF2O/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7H,2H2,1H3
InChIKeyWRNFKQKEHKQCRI-UHFFFAOYSA-N
MW239.06 g/mol
LogP2.88
Rot. Bonds2

About 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene

2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene (PubChem CID 141466009) has the molecular formula C8H9BrF2O and a molecular weight of 239.06 g/mol. Its IUPAC name is 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
PubChem CID141466009
Molecular FormulaC8H9BrF2O
Molecular Weight239.06 g/mol
Exact Mass237.98
IUPAC Name2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(Br)=CC1F
InChIInChI=1S/C8H9BrF2O/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7H,2H2,1H3
InChIKeyWRNFKQKEHKQCRI-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene (CID 141466009) is 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene is CCOC1(F)C=CC(Br)=CC1F.
What is the InChIKey of 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is WRNFKQKEHKQCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2O/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7H,2H2,1H3.
What are the key properties of 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 239.06 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 141466009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).