1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone

C10H11F3N2O — CID 14718737

IUPAC1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ncc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H11F3N2O/c1-9(2,3)8-14-4-6(5-15-8)7(16)10(11,12)13/h4-5H,1-3H3
InChIKeyGXAXOXZVHPEHPT-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.52
Rot. Bonds1

About 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone

1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone (PubChem CID 14718737) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone
PubChem CID14718737
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ncc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H11F3N2O/c1-9(2,3)8-14-4-6(5-15-8)7(16)10(11,12)13/h4-5H,1-3H3
InChIKeyGXAXOXZVHPEHPT-UHFFFAOYSA-N
XLogP2.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone (CID 14718737) is 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone is CC(C)(C)c1ncc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is GXAXOXZVHPEHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-9(2,3)8-14-4-6(5-15-8)7(16)10(11,12)13/h4-5H,1-3H3.
What are the key properties of 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone?
1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 232.20 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrimidin-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 14718737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).