5-(trifluoromethyl)pyrimidine-4-carbaldehyde

C6H3F3N2O — CID 123604776

IUPAC5-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)4-1-10-3-11-5(4)2-12/h1-3H
InChIKeyZOIURRCSGCTNBX-UHFFFAOYSA-N
MW176.10 g/mol
LogP1.31
Rot. Bonds1

About 5-(trifluoromethyl)pyrimidine-4-carbaldehyde

5-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 123604776) has the molecular formula C6H3F3N2O and a molecular weight of 176.10 g/mol. Its IUPAC name is 5-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID123604776
Molecular FormulaC6H3F3N2O
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name5-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)4-1-10-3-11-5(4)2-12/h1-3H
InChIKeyZOIURRCSGCTNBX-UHFFFAOYSA-N
XLogP1.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 51.31
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 5-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 5-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 123604776) is 5-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 5-(trifluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1ncncc1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is ZOIURRCSGCTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O/c7-6(8,9)4-1-10-3-11-5(4)2-12/h1-3H.
What are the key properties of 5-(trifluoromethyl)pyrimidine-4-carbaldehyde?
5-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 176.10 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 123604776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).