2-(difluoromethyl)pyrimidine-4-carbaldehyde

C6H4F2N2O — CID 105430870

IUPAC2-(difluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(C(F)F)n1
InChIInChI=1S/C6H4F2N2O/c7-5(8)6-9-2-1-4(3-11)10-6/h1-3,5H
InChIKeyBAJINJYTPLSZEJ-UHFFFAOYSA-N
MW158.11 g/mol
LogP1.23
Rot. Bonds2

About 2-(difluoromethyl)pyrimidine-4-carbaldehyde

2-(difluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 105430870) has the molecular formula C6H4F2N2O and a molecular weight of 158.11 g/mol. Its IUPAC name is 2-(difluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(difluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID105430870
Molecular FormulaC6H4F2N2O
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name2-(difluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(C(F)F)n1
InChIInChI=1S/C6H4F2N2O/c7-5(8)6-9-2-1-4(3-11)10-6/h1-3,5H
InChIKeyBAJINJYTPLSZEJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(difluoromethyl)pyrimidine-4-carbaldehyde (CID 105430870) is 2-(difluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(difluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(difluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1ccnc(C(F)F)n1.
What is the InChIKey of 2-(difluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is BAJINJYTPLSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O/c7-5(8)6-9-2-1-4(3-11)10-6/h1-3,5H.
What are the key properties of 2-(difluoromethyl)pyrimidine-4-carbaldehyde?
2-(difluoromethyl)pyrimidine-4-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 2-(difluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 105430870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).