4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde

C7H3Cl2F3N2O — CID 130537644

IUPAC4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(CC(F)(F)F)nc1Cl
InChIInChI=1S/C7H3Cl2F3N2O/c8-5-3(2-15)6(9)14-4(13-5)1-7(10,11)12/h2H,1H2
InChIKeyRCSVIPGTWJIQOZ-UHFFFAOYSA-N
MW259.01 g/mol
LogP2.70
Rot. Bonds2

About 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde

4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde (PubChem CID 130537644) has the molecular formula C7H3Cl2F3N2O and a molecular weight of 259.01 g/mol. Its IUPAC name is 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde
PubChem CID130537644
Molecular FormulaC7H3Cl2F3N2O
Molecular Weight259.01 g/mol
Exact Mass257.96
IUPAC Name4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(CC(F)(F)F)nc1Cl
InChIInChI=1S/C7H3Cl2F3N2O/c8-5-3(2-15)6(9)14-4(13-5)1-7(10,11)12/h2H,1H2
InChIKeyRCSVIPGTWJIQOZ-UHFFFAOYSA-N
XLogP2.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.01
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde (CID 130537644) is 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)nc(CC(F)(F)F)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde?
The InChIKey is RCSVIPGTWJIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2F3N2O/c8-5-3(2-15)6(9)14-4(13-5)1-7(10,11)12/h2H,1H2.
What are the key properties of 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde?
4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde has a molecular weight of 259.01 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 130537644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).