4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C12H16F4N2O2 — CID 136890406

IUPAC4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H16F4N2O2/c1-11(2,3)7-4-9(19)18-8(17-7)5-20-6-12(15,16)10(13)14/h4,10H,5-6H2,1-3H3,(H,17,18,19)
InChIKeyIBSLUKBTTGBJIS-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.48
Rot. Bonds5

About 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890406) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890406
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H16F4N2O2/c1-11(2,3)7-4-9(19)18-8(17-7)5-20-6-12(15,16)10(13)14/h4,10H,5-6H2,1-3H3,(H,17,18,19)
InChIKeyIBSLUKBTTGBJIS-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842426
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842427
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890406) is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is IBSLUKBTTGBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-11(2,3)7-4-9(19)18-8(17-7)5-20-6-12(15,16)10(13)14/h4,10H,5-6H2,1-3H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 296.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).