6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde

C9H9F3N2O — CID 79965119

IUPAC6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(CCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-6-4-7(5-15)14-8(13-6)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZBRNZEGCMCCJRL-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.09
Rot. Bonds3

About 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde

6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde (PubChem CID 79965119) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde
PubChem CID79965119
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(CCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-6-4-7(5-15)14-8(13-6)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZBRNZEGCMCCJRL-UHFFFAOYSA-N
XLogP2.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.09
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 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde (CID 79965119) is 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde is Cc1cc(C=O)nc(CCC(F)(F)F)n1.
What is the InChIKey of 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde?
The InChIKey is ZBRNZEGCMCCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-6-4-7(5-15)14-8(13-6)2-3-9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde?
6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde has a molecular weight of 218.18 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 79965119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).