4-(difluoromethyl)pyrimidine-2-carbaldehyde

C6H4F2N2O — CID 84650696

IUPAC4-(difluoromethyl)pyrimidine-2-carbaldehyde
SMILESO=Cc1nccc(C(F)F)n1
InChIInChI=1S/C6H4F2N2O/c7-6(8)4-1-2-9-5(3-11)10-4/h1-3,6H
InChIKeyQPGSRKVTGWENQY-UHFFFAOYSA-N
MW158.11 g/mol
LogP1.23
Rot. Bonds2

About 4-(difluoromethyl)pyrimidine-2-carbaldehyde

4-(difluoromethyl)pyrimidine-2-carbaldehyde (PubChem CID 84650696) has the molecular formula C6H4F2N2O and a molecular weight of 158.11 g/mol. Its IUPAC name is 4-(difluoromethyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)pyrimidine-2-carbaldehyde
PubChem CID84650696
Molecular FormulaC6H4F2N2O
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name4-(difluoromethyl)pyrimidine-2-carbaldehyde
SMILESO=Cc1nccc(C(F)F)n1
InChIInChI=1S/C6H4F2N2O/c7-6(8)4-1-2-9-5(3-11)10-4/h1-3,6H
InChIKeyQPGSRKVTGWENQY-UHFFFAOYSA-N
XLogP1.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(difluoromethyl)pyrimidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)pyrimidine-2-carbaldehyde (CID 84650696) is 4-(difluoromethyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)pyrimidine-2-carbaldehyde is O=Cc1nccc(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)pyrimidine-2-carbaldehyde?
The InChIKey is QPGSRKVTGWENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O/c7-6(8)4-1-2-9-5(3-11)10-4/h1-3,6H.
What are the key properties of 4-(difluoromethyl)pyrimidine-2-carbaldehyde?
4-(difluoromethyl)pyrimidine-2-carbaldehyde has a molecular weight of 158.11 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 84650696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).