2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde

C7H4BrF3N2O — CID 90100059

IUPAC2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESO=CC(Br)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-4(3-14)5-1-2-12-6(13-5)7(9,10)11/h1-4H
InChIKeyQGIILPGFIKGMJZ-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.13
Rot. Bonds2

About 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde

2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (PubChem CID 90100059) has the molecular formula C7H4BrF3N2O and a molecular weight of 269.02 g/mol. Its IUPAC name is 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
PubChem CID90100059
Molecular FormulaC7H4BrF3N2O
Molecular Weight269.02 g/mol
Exact Mass267.95
IUPAC Name2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESO=CC(Br)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-4(3-14)5-1-2-12-6(13-5)7(9,10)11/h1-4H
InChIKeyQGIILPGFIKGMJZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (CID 90100059) is 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is O=CC(Br)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The InChIKey is QGIILPGFIKGMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O/c8-4(3-14)5-1-2-12-6(13-5)7(9,10)11/h1-4H.
What are the key properties of 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde has a molecular weight of 269.02 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 90100059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).