4-(trifluoromethyl)pyrimidine-5-carbaldehyde

C6H3F3N2O — CID 19702804

IUPAC4-(trifluoromethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5-4(2-12)1-10-3-11-5/h1-3H
InChIKeyQDHOFVBHONOYDG-UHFFFAOYSA-N
MW176.10 g/mol
LogP1.31
Rot. Bonds1

About 4-(trifluoromethyl)pyrimidine-5-carbaldehyde

4-(trifluoromethyl)pyrimidine-5-carbaldehyde (PubChem CID 19702804) has the molecular formula C6H3F3N2O and a molecular weight of 176.10 g/mol. Its IUPAC name is 4-(trifluoromethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethyl)pyrimidine-5-carbaldehyde
PubChem CID19702804
Molecular FormulaC6H3F3N2O
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name4-(trifluoromethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5-4(2-12)1-10-3-11-5/h1-3H
InChIKeyQDHOFVBHONOYDG-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 4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-(trifluoromethyl)pyrimidine-5-carbaldehyde (CID 19702804) is 4-(trifluoromethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(trifluoromethyl)pyrimidine-5-carbaldehyde is O=Cc1cncnc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The InChIKey is QDHOFVBHONOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O/c7-6(8,9)5-4(2-12)1-10-3-11-5/h1-3H.
What are the key properties of 4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
4-(trifluoromethyl)pyrimidine-5-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 4-(trifluoromethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 19702804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).