5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H10BrF3 — CID 162538886

IUPAC5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CCC(Br)(C(F)(F)F)C=C1
InChIInChI=1S/C9H10BrF3/c1-2-7-3-5-8(10,6-4-7)9(11,12)13/h3-5H,2,6H2,1H3
InChIKeyIIARLVMFLOTYKR-UHFFFAOYSA-N
MW255.08 g/mol
LogP3.98
Rot. Bonds1

About 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene

5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162538886) has the molecular formula C9H10BrF3 and a molecular weight of 255.08 g/mol. Its IUPAC name is 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162538886
Molecular FormulaC9H10BrF3
Molecular Weight255.08 g/mol
Exact Mass253.99
IUPAC Name5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CCC(Br)(C(F)(F)F)C=C1
InChIInChI=1S/C9H10BrF3/c1-2-7-3-5-8(10,6-4-7)9(11,12)13/h3-5H,2,6H2,1H3
InChIKeyIIARLVMFLOTYKR-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 53.98
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 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 162538886) is 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CCC1=CCC(Br)(C(F)(F)F)C=C1.
What is the InChIKey of 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is IIARLVMFLOTYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3/c1-2-7-3-5-8(10,6-4-7)9(11,12)13/h3-5H,2,6H2,1H3.
What are the key properties of 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 255.08 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162538886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).