2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one

C6H5F3N2O — CID 69089026

IUPAC2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C(F)(F)CF)[nH]1
InChIInChI=1S/C6H5F3N2O/c7-3-6(8,9)5-10-2-1-4(12)11-5/h1-2H,3H2,(H,10,11,12)
InChIKeyMACYGIMRMGPAMV-UHFFFAOYSA-N
MW178.11 g/mol
LogP0.83
Rot. Bonds2

About 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one

2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 69089026) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID69089026
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C(F)(F)CF)[nH]1
InChIInChI=1S/C6H5F3N2O/c7-3-6(8,9)5-10-2-1-4(12)11-5/h1-2H,3H2,(H,10,11,12)
InChIKeyMACYGIMRMGPAMV-UHFFFAOYSA-N
XLogP0.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 69089026) is 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1ccnc(C(F)(F)CF)[nH]1.
What is the InChIKey of 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is MACYGIMRMGPAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-3-6(8,9)5-10-2-1-4(12)11-5/h1-2H,3H2,(H,10,11,12).
What are the key properties of 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one?
2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 178.11 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 69089026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).