3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C8H5BrF6 — CID 89288682

IUPAC3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(Br)=CC(C(F)(F)F)C1
InChIInChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h2-4H,1H2
InChIKeySXJQLMPBIXQWHO-UHFFFAOYSA-N
MW295.02 g/mol
LogP4.34
Rot. Bonds

About 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89288682) has the molecular formula C8H5BrF6 and a molecular weight of 295.02 g/mol. Its IUPAC name is 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89288682
Molecular FormulaC8H5BrF6
Molecular Weight295.02 g/mol
Exact Mass293.95
IUPAC Name3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(Br)=CC(C(F)(F)F)C1
InChIInChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h2-4H,1H2
InChIKeySXJQLMPBIXQWHO-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.02
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 89288682) is 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(Br)=CC(C(F)(F)F)C1.
What is the InChIKey of 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is SXJQLMPBIXQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h2-4H,1H2.
What are the key properties of 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 295.02 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89288682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).