2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene

C7H7BrF2 — CID 67775737

IUPAC2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(Br)C=CC(F)(F)C1
InChIInChI=1S/C7H7BrF2/c1-5-4-7(9,10)3-2-6(5)8/h2-3H,4H2,1H3
InChIKeyPQBHUCAIPDYSMC-UHFFFAOYSA-N
MW209.03 g/mol
LogP3.25
Rot. Bonds

About 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene

2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene (PubChem CID 67775737) has the molecular formula C7H7BrF2 and a molecular weight of 209.03 g/mol. Its IUPAC name is 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene
PubChem CID67775737
Molecular FormulaC7H7BrF2
Molecular Weight209.03 g/mol
Exact Mass207.97
IUPAC Name2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(Br)C=CC(F)(F)C1
InChIInChI=1S/C7H7BrF2/c1-5-4-7(9,10)3-2-6(5)8/h2-3H,4H2,1H3
InChIKeyPQBHUCAIPDYSMC-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-bromo-5,5-difluoro-1-methylcyclohexa-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 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene (CID 67775737) is 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene is CC1=C(Br)C=CC(F)(F)C1.
What is the InChIKey of 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is PQBHUCAIPDYSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2/c1-5-4-7(9,10)3-2-6(5)8/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene?
2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 209.03 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-difluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 67775737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).