6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C8H8BrF3 — CID 126752661

IUPAC6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(Br)CC=CC=C1C(F)(F)F
InChIInChI=1S/C8H8BrF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3
InChIKeyXLRCQOGPPRFAOQ-UHFFFAOYSA-N
MW241.05 g/mol
LogP3.59
Rot. Bonds

About 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 126752661) has the molecular formula C8H8BrF3 and a molecular weight of 241.05 g/mol. Its IUPAC name is 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID126752661
Molecular FormulaC8H8BrF3
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(Br)CC=CC=C1C(F)(F)F
InChIInChI=1S/C8H8BrF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3
InChIKeyXLRCQOGPPRFAOQ-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 126752661) is 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1(Br)CC=CC=C1C(F)(F)F.
What is the InChIKey of 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is XLRCQOGPPRFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 241.05 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 126752661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).