6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

C7H4BrF3N2O — CID 135268082

IUPAC6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(CBr)nc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-2-4-1-5(3-14)13-6(12-4)7(9,10)11/h1,3H,2H2
InChIKeyHFKBZCGPEGGXKB-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.20
Rot. Bonds2

About 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 135268082) has the molecular formula C7H4BrF3N2O and a molecular weight of 269.02 g/mol. Its IUPAC name is 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID135268082
Molecular FormulaC7H4BrF3N2O
Molecular Weight269.02 g/mol
Exact Mass267.95
IUPAC Name6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(CBr)nc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-2-4-1-5(3-14)13-6(12-4)7(9,10)11/h1,3H,2H2
InChIKeyHFKBZCGPEGGXKB-UHFFFAOYSA-N
XLogP2.20
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 135268082) is 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1cc(CBr)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is HFKBZCGPEGGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O/c8-2-4-1-5(3-14)13-6(12-4)7(9,10)11/h1,3H,2H2.
What are the key properties of 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 269.02 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 135268082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).