2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 103146593

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-2-6-12-3-1-7(14)13-6/h1,3H,2,4-5H2,(H,12,13,14)
InChIKeyLDPXGPDCSSHGAI-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.89
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146593) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146593
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-2-6-12-3-1-7(14)13-6/h1,3H,2,4-5H2,(H,12,13,14)
InChIKeyLDPXGPDCSSHGAI-UHFFFAOYSA-N
XLogP0.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146593) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1ccnc(CCOCC(F)(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is LDPXGPDCSSHGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-2-6-12-3-1-7(14)13-6/h1,3H,2,4-5H2,(H,12,13,14).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).