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

C6H6BrF — CID 19428237

IUPAC1-bromo-2-fluorocyclohexa-1,3-diene
SMILESFC1=C(Br)CCC=C1
InChIInChI=1S/C6H6BrF/c7-5-3-1-2-4-6(5)8/h2,4H,1,3H2
InChIKeyPQCBNCFMDDGQDJ-UHFFFAOYSA-N
MW177.02 g/mol
LogP2.91
Rot. Bonds

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

1-bromo-2-fluorocyclohexa-1,3-diene (PubChem CID 19428237) has the molecular formula C6H6BrF and a molecular weight of 177.02 g/mol. Its IUPAC name is 1-bromo-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2-fluorocyclohexa-1,3-diene
PubChem CID19428237
Molecular FormulaC6H6BrF
Molecular Weight177.02 g/mol
Exact Mass175.96
IUPAC Name1-bromo-2-fluorocyclohexa-1,3-diene
SMILESFC1=C(Br)CCC=C1
InChIInChI=1S/C6H6BrF/c7-5-3-1-2-4-6(5)8/h2,4H,1,3H2
InChIKeyPQCBNCFMDDGQDJ-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.02
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2-fluorocyclohexa-1,3-diene (CID 19428237) is 1-bromo-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2-fluorocyclohexa-1,3-diene is FC1=C(Br)CCC=C1.
What is the InChIKey of 1-bromo-2-fluorocyclohexa-1,3-diene?
The InChIKey is PQCBNCFMDDGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF/c7-5-3-1-2-4-6(5)8/h2,4H,1,3H2.
What are the key properties of 1-bromo-2-fluorocyclohexa-1,3-diene?
1-bromo-2-fluorocyclohexa-1,3-diene has a molecular weight of 177.02 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 19428237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).