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

C8H10BrFO — CID 70275594

IUPAC2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(Br)=CC1
InChIInChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-7(9)4-6-8/h3-5H,2,6H2,1H3
InChIKeyOXGYEBMHVVMQJW-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.93
Rot. Bonds2

About 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene

2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene (PubChem CID 70275594) has the molecular formula C8H10BrFO and a molecular weight of 221.07 g/mol. Its IUPAC name is 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
PubChem CID70275594
Molecular FormulaC8H10BrFO
Molecular Weight221.07 g/mol
Exact Mass219.99
IUPAC Name2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(Br)=CC1
InChIInChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-7(9)4-6-8/h3-5H,2,6H2,1H3
InChIKeyOXGYEBMHVVMQJW-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 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene (CID 70275594) is 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene is CCOC1(F)C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
The InChIKey is OXGYEBMHVVMQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFO/c1-2-11-8(10)5-3-7(9)4-6-8/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene?
2-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 2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 70275594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).