2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde

C15H9Br2F3O3 — CID 174822916

IUPAC2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde
SMILESBrC1Oc2ccccc2O1.O=Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF3O.C7H5BrO2/c9-7-3-6(8(10,11)12)2-1-5(7)4-13;8-7-9-5-3-1-2-4-6(5)10-7/h1-4H;1-4,7H
InChIKeyDTRCPWUUQPDGTA-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.42
Rot. Bonds1

About 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde

2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde (PubChem CID 174822916) has the molecular formula C15H9Br2F3O3 and a molecular weight of 454.04 g/mol. Its IUPAC name is 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde
PubChem CID174822916
Molecular FormulaC15H9Br2F3O3
Molecular Weight454.04 g/mol
Exact Mass451.89
IUPAC Name2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde
SMILESBrC1Oc2ccccc2O1.O=Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF3O.C7H5BrO2/c9-7-3-6(8(10,11)12)2-1-5(7)4-13;8-7-9-5-3-1-2-4-6(5)10-7/h1-4H;1-4,7H
InChIKeyDTRCPWUUQPDGTA-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
CID 160960727
2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]benzaldehyde
CID 18357694
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170488006
5-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475774
5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
CID 169095272
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde (CID 174822916) is 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde is BrC1Oc2ccccc2O1.O=Cc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde?
The InChIKey is DTRCPWUUQPDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O.C7H5BrO2/c9-7-3-6(8(10,11)12)2-1-5(7)4-13;8-7-9-5-3-1-2-4-6(5)10-7/h1-4H;1-4,7H.
What are the key properties of 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde?
2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde has a molecular weight of 454.04 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 174822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).