4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C11H14F4N2O2 — CID 136890409

IUPAC4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C11H14F4N2O2/c1-6(2)7-3-9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h3,6,10H,4-5H2,1-2H3,(H,16,17,18)
InChIKeyCFIHOOIQDXPQAK-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.31
Rot. Bonds6

About 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890409) has the molecular formula C11H14F4N2O2 and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890409
Molecular FormulaC11H14F4N2O2
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C11H14F4N2O2/c1-6(2)7-3-9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h3,6,10H,4-5H2,1-2H3,(H,16,17,18)
InChIKeyCFIHOOIQDXPQAK-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.31
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

2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-pyrimidin-6-one
CID 136842428
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842475
4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842476
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-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
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
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890409) is 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is CFIHOOIQDXPQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2/c1-6(2)7-3-9(18)17-8(16-7)4-19-5-11(14,15)10(12)13/h3,6,10H,4-5H2,1-2H3,(H,16,17,18).
What are the key properties of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 282.24 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).