1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H6BrF3 — CID 22041247

IUPAC1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC1CC(=C(C=C1)C(F)(F)F)Br
InChIInChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2
InChIKeyHBEMUMQWWVLEEM-UHFFFAOYSA-N
MW227.02 g/mol
LogP3.00
Rot. Bonds

About 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene

1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22041247) has the molecular formula C7H6BrF3 and a molecular weight of 227.02 g/mol. Its IUPAC name is 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22041247
Molecular FormulaC7H6BrF3
Molecular Weight227.02 g/mol
Exact Mass225.96
IUPAC Name1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC1CC(=C(C=C1)C(F)(F)F)Br
InChIInChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2
InChIKeyHBEMUMQWWVLEEM-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 22041247) is 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene is C1CC(=C(C=C1)C(F)(F)F)Br.
What is the InChIKey of 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HBEMUMQWWVLEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2.
What are the key properties of 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 227.02 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22041247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).