4-(5-fluoropyrimidin-2-yl)butan-2-one

C8H9FN2O — CID 170609767

IUPAC4-(5-fluoropyrimidin-2-yl)butan-2-one
SMILESCC(=O)CCc1ncc(F)cn1
InChIInChI=1S/C8H9FN2O/c1-6(12)2-3-8-10-4-7(9)5-11-8/h4-5H,2-3H2,1H3
InChIKeyLOUSHEPVIAQYRX-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.14
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)butan-2-one

4-(5-fluoropyrimidin-2-yl)butan-2-one (PubChem CID 170609767) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)butan-2-one
PubChem CID170609767
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name4-(5-fluoropyrimidin-2-yl)butan-2-one
SMILESCC(=O)CCc1ncc(F)cn1
InChIInChI=1S/C8H9FN2O/c1-6(12)2-3-8-10-4-7(9)5-11-8/h4-5H,2-3H2,1H3
InChIKeyLOUSHEPVIAQYRX-UHFFFAOYSA-N
XLogP1.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Fluoropyrimidin-2-yl)ethanone
CID 50994815
3-(5-Fluoropyrimidin-2-yl)propanoic acid
CID 131084702
1,1,1-Trifluoro-3-(pyrimidin-2-yl)propan-2-one
CID 12450109
1-(Pyrimidin-2-yl)propan-2-one
CID 12656663
3-(5-Fluoropyrimidin-2-yl)butanal
CID 21919367
2-Pyrimidinepropanal, 5-fluoro-
CID 21919370
4-(5-Fluoropyrimidin-2-yl)butanal
CID 21919391
4-(5-Fluoropyrimidin-2-yl)butan-1-amine
CID 57123033
2-Butyl-5-fluoropyrimidine
CID 59694431
5-Fluoro-2-propylpyrimidine
CID 60095386
4-(5-Fluoropyrimidin-2-yl)butanamide
CID 67017175
2-(5-Fluoropyrimidin-2-yl)butanamide
CID 67017179

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)butan-2-one?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)butan-2-one (CID 170609767) is 4-(5-fluoropyrimidin-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)butan-2-one?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)butan-2-one is CC(=O)CCc1ncc(F)cn1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)butan-2-one?
The InChIKey is LOUSHEPVIAQYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c1-6(12)2-3-8-10-4-7(9)5-11-8/h4-5H,2-3H2,1H3.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)butan-2-one?
4-(5-fluoropyrimidin-2-yl)butan-2-one has a molecular weight of 168.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)butan-2-one is sourced from PubChem (CID 170609767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).