1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene

C8H10BrFO — CID 150040476

IUPAC1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC=C(Br)C1
InChIInChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-4-7(9)6-8/h3-5H,2,6H2,1H3
InChIKeyDJEDDCYKJKSZCG-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.93
Rot. Bonds2

About 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene

1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene (PubChem CID 150040476) has the molecular formula C8H10BrFO and a molecular weight of 221.07 g/mol. Its IUPAC name is 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
PubChem CID150040476
Molecular FormulaC8H10BrFO
Molecular Weight221.07 g/mol
Exact Mass219.99
IUPAC Name1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC=C(Br)C1
InChIInChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-4-7(9)6-8/h3-5H,2,6H2,1H3
InChIKeyDJEDDCYKJKSZCG-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene (CID 150040476) is 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene is CCOC1(F)C=CC=C(Br)C1.
What is the InChIKey of 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The InChIKey is DJEDDCYKJKSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-4-7(9)6-8/h3-5H,2,6H2,1H3.
What are the key properties of 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene has a molecular weight of 221.07 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 150040476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).