4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one

C9H9F3N2O2 — CID 102950193

IUPAC4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
SMILESCOc1cc(C(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZRONXXBSZPBDDU-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.01
Rot. Bonds4

About 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one

4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one (PubChem CID 102950193) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
PubChem CID102950193
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
SMILESCOc1cc(C(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZRONXXBSZPBDDU-UHFFFAOYSA-N
XLogP2.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one (CID 102950193) is 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one is COc1cc(C(=O)CCC(F)(F)F)ncn1.
What is the InChIKey of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The InChIKey is ZRONXXBSZPBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one has a molecular weight of 234.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one is sourced from PubChem (CID 102950193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).