2,2,2-trifluoro-1-pyrimidin-5-ylethanone

C6H3F3N2O — CID 62961880

IUPAC2,2,2-trifluoro-1-pyrimidin-5-ylethanone
SMILESO=C(c1cncnc1)C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5(12)4-1-10-3-11-2-4/h1-3H
InChIKeyFBMJOOWQTUARLH-UHFFFAOYSA-N
MW176.10 g/mol
LogP1.22
Rot. Bonds1

About 2,2,2-trifluoro-1-pyrimidin-5-ylethanone

2,2,2-trifluoro-1-pyrimidin-5-ylethanone (PubChem CID 62961880) has the molecular formula C6H3F3N2O and a molecular weight of 176.10 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-pyrimidin-5-ylethanone
PubChem CID62961880
Molecular FormulaC6H3F3N2O
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name2,2,2-trifluoro-1-pyrimidin-5-ylethanone
SMILESO=C(c1cncnc1)C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5(12)4-1-10-3-11-2-4/h1-3H
InChIKeyFBMJOOWQTUARLH-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-pyrimidin-5-ylethanone 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 2,2,2-trifluoro-1-pyrimidin-5-ylethanone?
The IUPAC name of 2,2,2-trifluoro-1-pyrimidin-5-ylethanone (CID 62961880) is 2,2,2-trifluoro-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-pyrimidin-5-ylethanone is O=C(c1cncnc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-pyrimidin-5-ylethanone?
The InChIKey is FBMJOOWQTUARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O/c7-6(8,9)5(12)4-1-10-3-11-2-4/h1-3H.
What are the key properties of 2,2,2-trifluoro-1-pyrimidin-5-ylethanone?
2,2,2-trifluoro-1-pyrimidin-5-ylethanone has a molecular weight of 176.10 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 62961880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).