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

C12H17F3N2O2 — CID 136842427

IUPAC4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-11(2,3)8-6-10(18)17-9(16-8)4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,17,18)
InChIKeyKPUKQUYVJNWJCB-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.19
Rot. Bonds4

About 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842427) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842427
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-11(2,3)8-6-10(18)17-9(16-8)4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,17,18)
InChIKeyKPUKQUYVJNWJCB-UHFFFAOYSA-N
XLogP2.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.19
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 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842427) is 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is KPUKQUYVJNWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-11(2,3)8-6-10(18)17-9(16-8)4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,17,18).
What are the key properties of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 278.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).