2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde

C8H4BrF3O2 — CID 174784326

IUPAC2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde
SMILESCOc1c(F)c(F)c(Br)c(C=O)c1F
InChIInChI=1S/C8H4BrF3O2/c1-14-8-5(10)3(2-13)4(9)6(11)7(8)12/h2H,1H3
InChIKeyMXCCLLIEXKXFCT-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.69
Rot. Bonds2

About 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde

2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde (PubChem CID 174784326) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde
PubChem CID174784326
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Name2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde
SMILESCOc1c(F)c(F)c(Br)c(C=O)c1F
InChIInChI=1S/C8H4BrF3O2/c1-14-8-5(10)3(2-13)4(9)6(11)7(8)12/h2H,1H3
InChIKeyMXCCLLIEXKXFCT-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde?
The IUPAC name of 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde (CID 174784326) is 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde.
What is the SMILES notation for 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde?
The canonical SMILES for 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde is COc1c(F)c(F)c(Br)c(C=O)c1F.
What is the InChIKey of 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde?
The InChIKey is MXCCLLIEXKXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c1-14-8-5(10)3(2-13)4(9)6(11)7(8)12/h2H,1H3.
What are the key properties of 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde?
2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde has a molecular weight of 269.02 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde is sourced from PubChem (CID 174784326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).