1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C18H11BrF6O — CID 159571353

IUPAC1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc2c(c1)C1C=CC2O1
InChIInChI=1S/C11H7F3O.C7H4BrF3/c12-11(13,14)6-1-2-7-8(5-6)10-4-3-9(7)15-10;8-6-3-1-5(2-4-6)7(9,10)11/h1-5,9-10H;1-4H
InChIKeyMHWAGRAKZGJHMQ-UHFFFAOYSA-N
MW437.18 g/mol
LogP6.86
Rot. Bonds

About 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 159571353) has the molecular formula C18H11BrF6O and a molecular weight of 437.18 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID159571353
Molecular FormulaC18H11BrF6O
Molecular Weight437.18 g/mol
Exact Mass435.99
IUPAC Name1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc2c(c1)C1C=CC2O1
InChIInChI=1S/C11H7F3O.C7H4BrF3/c12-11(13,14)6-1-2-7-8(5-6)10-4-3-9(7)15-10;8-6-3-1-5(2-4-6)7(9,10)11/h1-5,9-10H;1-4H
InChIKeyMHWAGRAKZGJHMQ-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.18
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene
CID 10884261
2-Bromo-7-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
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2-Bromo-6-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 59030836
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
9-Bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 84820381
10-Bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 86052437
(3Z)-3-[(4-bromophenyl)methylidene]-1-(trifluoromethyl)-1H-2-benzofuran
CID 135022521
5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
CID 11323819
5-Bromomethyl-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran
CID 18761815
1-Benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 57172479
5-Bromo-4-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 70120162
2-[4-[4-(4-Bromo-2-fluorophenyl)phenyl]-2,3-difluorophenyl]oxirane
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 159571353) is 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc2c(c1)C1C=CC2O1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is MHWAGRAKZGJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O.C7H4BrF3/c12-11(13,14)6-1-2-7-8(5-6)10-4-3-9(7)15-10;8-6-3-1-5(2-4-6)7(9,10)11/h1-5,9-10H;1-4H.
What are the key properties of 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 437.18 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 159571353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).