1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C11H8BrF3O — CID 141127445

IUPAC1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc2c(c1)C1CCC2(Br)O1
InChIInChI=1S/C11H8BrF3O/c12-10-4-3-9(16-10)7-5-6(11(13,14)15)1-2-8(7)10/h1-2,5,9H,3-4H2
InChIKeyXQCBENVIBZZRLR-UHFFFAOYSA-N
MW293.08 g/mol
LogP4.12
Rot. Bonds

About 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 141127445) has the molecular formula C11H8BrF3O and a molecular weight of 293.08 g/mol. Its IUPAC name is 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID141127445
Molecular FormulaC11H8BrF3O
Molecular Weight293.08 g/mol
Exact Mass291.97
IUPAC Name1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc2c(c1)C1CCC2(Br)O1
InChIInChI=1S/C11H8BrF3O/c12-10-4-3-9(16-10)7-5-6(11(13,14)15)1-2-8(7)10/h1-2,5,9H,3-4H2
InChIKeyXQCBENVIBZZRLR-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91227977
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5-[2-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 166951567
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
(1R,8R)-4-(trifluoromethyl)tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 58591930
(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
CID 122387866
2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid
CID 139533871
6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-ol
CID 23160669
4,4-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 102752194
1-[2,4-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 138110947
[2-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]oxidanium
CID 177136482
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 141127445) is 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is FC(F)(F)c1ccc2c(c1)C1CCC2(Br)O1.
What is the InChIKey of 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is XQCBENVIBZZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O/c12-10-4-3-9(16-10)7-5-6(11(13,14)15)1-2-8(7)10/h1-2,5,9H,3-4H2.
What are the key properties of 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 293.08 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 141127445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).