5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde

C10H8BrF3O2 — CID 59372473

IUPAC5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde
SMILESCOc1c(C=O)cc(Br)cc1CC(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-16-9-6(4-10(12,13)14)2-8(11)3-7(9)5-15/h2-3,5H,4H2,1H3
InChIKeyAGBXZTWMAFHSHB-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.38
Rot. Bonds3

About 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde

5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde (PubChem CID 59372473) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde
PubChem CID59372473
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde
SMILESCOc1c(C=O)cc(Br)cc1CC(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-16-9-6(4-10(12,13)14)2-8(11)3-7(9)5-15/h2-3,5H,4H2,1H3
InChIKeyAGBXZTWMAFHSHB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde?
The IUPAC name of 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde (CID 59372473) is 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde.
What is the SMILES notation for 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde?
The canonical SMILES for 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde is COc1c(C=O)cc(Br)cc1CC(F)(F)F.
What is the InChIKey of 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde?
The InChIKey is AGBXZTWMAFHSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-16-9-6(4-10(12,13)14)2-8(11)3-7(9)5-15/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde?
5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde has a molecular weight of 297.07 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde is sourced from PubChem (CID 59372473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).