5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H8BrF3 — CID 151583898

IUPAC5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1C=CC=CC1(Br)C(F)(F)F
InChIInChI=1S/C9H8BrF3/c1-2-7-5-3-4-6-8(7,10)9(11,12)13/h2-7H,1H2
InChIKeyQHBMMSUUUOLVMY-UHFFFAOYSA-N
MW253.06 g/mol
LogP3.61
Rot. Bonds1

About 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 151583898) has the molecular formula C9H8BrF3 and a molecular weight of 253.06 g/mol. Its IUPAC name is 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID151583898
Molecular FormulaC9H8BrF3
Molecular Weight253.06 g/mol
Exact Mass251.98
IUPAC Name5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1C=CC=CC1(Br)C(F)(F)F
InChIInChI=1S/C9H8BrF3/c1-2-7-5-3-4-6-8(7,10)9(11,12)13/h2-7H,1H2
InChIKeyQHBMMSUUUOLVMY-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 151583898) is 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is C=CC1C=CC=CC1(Br)C(F)(F)F.
What is the InChIKey of 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QHBMMSUUUOLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3/c1-2-7-5-3-4-6-8(7,10)9(11,12)13/h2-7H,1H2.
What are the key properties of 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 253.06 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 151583898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).