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

C11H14BrF3O — CID 70544878

IUPAC5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCOC1(Br)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C11H14BrF3O/c1-2-3-8-16-10(12)6-4-9(5-7-10)11(13,14)15/h4-6H,2-3,7-8H2,1H3
InChIKeyHUAQZQBJFBNVMB-UHFFFAOYSA-N
MW299.13 g/mol
LogP4.34
Rot. Bonds4

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

5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70544878) has the molecular formula C11H14BrF3O and a molecular weight of 299.13 g/mol. Its IUPAC name is 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70544878
Molecular FormulaC11H14BrF3O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCOC1(Br)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C11H14BrF3O/c1-2-3-8-16-10(12)6-4-9(5-7-10)11(13,14)15/h4-6H,2-3,7-8H2,1H3
InChIKeyHUAQZQBJFBNVMB-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 70544878) is 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene is CCCCOC1(Br)C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HUAQZQBJFBNVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3O/c1-2-3-8-16-10(12)6-4-9(5-7-10)11(13,14)15/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 299.13 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70544878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).