2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde

C11H12F4N2O2 — CID 145024767

IUPAC2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde
SMILESCc1nc(CCCC(F)(F)F)n(CC=O)c(=O)c1F
InChIInChI=1S/C11H12F4N2O2/c1-7-9(12)10(19)17(5-6-18)8(16-7)3-2-4-11(13,14)15/h6H,2-5H2,1H3
InChIKeySTLCKHHYJUAOIC-UHFFFAOYSA-N
MW280.22 g/mol
LogP1.77
Rot. Bonds5

About 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde

2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde (PubChem CID 145024767) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde
PubChem CID145024767
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde
SMILESCc1nc(CCCC(F)(F)F)n(CC=O)c(=O)c1F
InChIInChI=1S/C11H12F4N2O2/c1-7-9(12)10(19)17(5-6-18)8(16-7)3-2-4-11(13,14)15/h6H,2-5H2,1H3
InChIKeySTLCKHHYJUAOIC-UHFFFAOYSA-N
XLogP1.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde?
The IUPAC name of 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde (CID 145024767) is 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde is Cc1nc(CCCC(F)(F)F)n(CC=O)c(=O)c1F.
What is the InChIKey of 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde?
The InChIKey is STLCKHHYJUAOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-7-9(12)10(19)17(5-6-18)8(16-7)3-2-4-11(13,14)15/h6H,2-5H2,1H3.
What are the key properties of 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde?
2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde has a molecular weight of 280.22 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde is sourced from PubChem (CID 145024767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).