1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one

C7H5F3N2O — CID 11745415

IUPAC1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one
SMILESO=C(Cc1ccncn1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)6(13)3-5-1-2-11-4-12-5/h1-2,4H,3H2
InChIKeyPHRAIRUNABSKIH-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.15
Rot. Bonds2

About 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one

1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one (PubChem CID 11745415) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one
PubChem CID11745415
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one
SMILESO=C(Cc1ccncn1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)6(13)3-5-1-2-11-4-12-5/h1-2,4H,3H2
InChIKeyPHRAIRUNABSKIH-UHFFFAOYSA-N
XLogP1.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one (CID 11745415) is 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one is O=C(Cc1ccncn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one?
The InChIKey is PHRAIRUNABSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)3-5-1-2-11-4-12-5/h1-2,4H,3H2.
What are the key properties of 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one?
1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one has a molecular weight of 190.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-one is sourced from PubChem (CID 11745415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).