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

C8H4BrF3O — CID 87145399

IUPAC2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde
SMILESCc1c(F)c(F)c(Br)c(C=O)c1F
InChIInChI=1S/C8H4BrF3O/c1-3-6(10)4(2-13)5(9)8(12)7(3)11/h2H,1H3
InChIKeyINPAMOJAOCUAPJ-UHFFFAOYSA-N
MW253.02 g/mol
LogP2.99
Rot. Bonds1

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

2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde (PubChem CID 87145399) has the molecular formula C8H4BrF3O and a molecular weight of 253.02 g/mol. Its IUPAC name is 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde
PubChem CID87145399
Molecular FormulaC8H4BrF3O
Molecular Weight253.02 g/mol
Exact Mass251.94
IUPAC Name2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde
SMILESCc1c(F)c(F)c(Br)c(C=O)c1F
InChIInChI=1S/C8H4BrF3O/c1-3-6(10)4(2-13)5(9)8(12)7(3)11/h2H,1H3
InChIKeyINPAMOJAOCUAPJ-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.02
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde?
The IUPAC name of 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde (CID 87145399) is 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde.
What is the SMILES notation for 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde?
The canonical SMILES for 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde is Cc1c(F)c(F)c(Br)c(C=O)c1F.
What is the InChIKey of 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde?
The InChIKey is INPAMOJAOCUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O/c1-3-6(10)4(2-13)5(9)8(12)7(3)11/h2H,1H3.
What are the key properties of 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde?
2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde has a molecular weight of 253.02 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,6-trifluoro-5-methylbenzaldehyde is sourced from PubChem (CID 87145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).